bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid

C179H224ClFN16O36S2 — CID 176539932

IUPACbis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(Cl)cc1C(=O)O.CC(C)c1ccc(F)cc1C(=O)O.CC(C)c1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(C(N)=O)c1.CC(C)c1ccccc1-c1nn[nH]n1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccccc1C(=O)O.CC(C)c1ccccc1C(N)=O.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.COc1ccc(C(C)C)c(C(=O)O)c1.COc1ccc(C(C)C)c(C(=O)O)c1.Cc1cc(C(=O)O)nc(C(C)C)n1.O=C=O.O=C=O
InChIInChI=1S/C12H16O3S.C11H14O4S.2C11H14O3.C10H11ClO2.C10H11FO2.C10H12N4.C10H14N2O2.3C10H13NO.3C10H12O2.C9H12N2O2.C8H10N2O2.C8H11N.C7H10N2.2CO2/c1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)9-5-4-8(16(3,14)15)6-10(9)11(12)13;2*1-7(2)9-5-4-8(14-3)6-10(9)11(12)13;2*1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10-11-13-14-12-10;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-5(2)8-10-6(3)4-7(11-8)9(12)13;1-5(2)6-3-9-4-10-7(6)8(11)12;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-9-7;2*2-1-3/h4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3,(H,12,13);2*3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12,13,14);5-6H,1-4H3;3*3-7H,1-2H3,(H2,11,12);3*3-7H,1-2H3,(H,11,12);4-5H,1-3H3,(H,12,13);3-5H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3;;
InChIKeyYVPMGUDIRPPXML-UHFFFAOYSA-N
MW3294.42 g/mol
LogP37.27
Rot. Bonds39

About bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid

bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 176539932) has the molecular formula C179H224ClFN16O36S2 and a molecular weight of 3294.42 g/mol. Its IUPAC name is bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Namebis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID176539932
Molecular FormulaC179H224ClFN16O36S2
Molecular Weight3294.42 g/mol
Exact Mass3291.53
IUPAC Namebis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(Cl)cc1C(=O)O.CC(C)c1ccc(F)cc1C(=O)O.CC(C)c1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(C(N)=O)c1.CC(C)c1ccccc1-c1nn[nH]n1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccccc1C(=O)O.CC(C)c1ccccc1C(N)=O.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.COc1ccc(C(C)C)c(C(=O)O)c1.COc1ccc(C(C)C)c(C(=O)O)c1.Cc1cc(C(=O)O)nc(C(C)C)n1.O=C=O.O=C=O
InChIInChI=1S/C12H16O3S.C11H14O4S.2C11H14O3.C10H11ClO2.C10H11FO2.C10H12N4.C10H14N2O2.3C10H13NO.3C10H12O2.C9H12N2O2.C8H10N2O2.C8H11N.C7H10N2.2CO2/c1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)9-5-4-8(16(3,14)15)6-10(9)11(12)13;2*1-7(2)9-5-4-8(14-3)6-10(9)11(12)13;2*1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10-11-13-14-12-10;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-5(2)8-10-6(3)4-7(11-8)9(12)13;1-5(2)6-3-9-4-10-7(6)8(11)12;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-9-7;2*2-1-3/h4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3,(H,12,13);2*3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12,13,14);5-6H,1-4H3;3*3-7H,1-2H3,(H2,11,12);3*3-7H,1-2H3,(H,11,12);4-5H,1-3H3,(H,12,13);3-5H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3;;
InChIKeyYVPMGUDIRPPXML-UHFFFAOYSA-N
XLogP37.27
TPSA871.13 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds39
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003294.42
LogP ≤ 537.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Analyze bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-4-propan-2-ylbenzoic acid;cumene;N,N-dimethyl-4-propan-2-ylbenzenesulfonamide;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzenesulfonamide;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid
CID 159887846
2-chloro-4-propan-2-ylbenzoic acid;2-chloro-4-propan-2-ylpyridine;cumene;N,N-dimethyl-4-propan-2-ylbenzenesulfonamide;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzenesulfonamide;methyl 4-propan-2-ylbenzoate;2-methyl-4-propan-2-ylpyridine;1-methylsulfonyl-3-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;(3-propan-2-ylphenyl)methanol;4-propan-2-ylpyridin-2-amine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;(4-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethyl)benzoic acid
CID 161971765
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176523769
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;3-methyl-3-propan-2-yloxetane;bis(2-methyl-4-propan-2-ylpyridine);6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid;5-propan-2-ylpyrrolidin-3-ol;2-propan-2-ylthiolane 1,1-dioxide
CID 176524958
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;bis(2-methyl-4-propan-2-ylpyridine);6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176537399
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-methyl-4-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176540694
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;3-methyl-3-propan-2-yloxetane;bis(2-methyl-4-propan-2-ylpyridine);6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid;2-propan-2-ylpyrrolidin-3-ol;5-propan-2-ylpyrrolidin-3-ol;2-propan-2-ylthiolane 1,1-dioxide
CID 176540766
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;3-methyl-3-propan-2-yloxetane;bis(2-methyl-4-propan-2-ylpyridine);6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid;2-propan-2-ylpyrrolidin-3-ol;5-propan-2-ylpyrrolidin-3-ol;2-propan-2-ylthiolane 1,1-dioxide
CID 176545260

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid (CID 176539932) is bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(Cl)cc1C(=O)O.CC(C)c1ccc(F)cc1C(=O)O.CC(C)c1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(C(N)=O)c1.CC(C)c1ccccc1-c1nn[nH]n1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccccc1C(=O)O.CC(C)c1ccccc1C(N)=O.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.COc1ccc(C(C)C)c(C(=O)O)c1.COc1ccc(C(C)C)c(C(=O)O)c1.Cc1cc(C(=O)O)nc(C(C)C)n1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is YVPMGUDIRPPXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S.C11H14O4S.2C11H14O3.C10H11ClO2.C10H11FO2.C10H12N4.C10H14N2O2.3C10H13NO.3C10H12O2.C9H12N2O2.C8H10N2O2.C8H11N.C7H10N2.2CO2/c1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)9-5-4-8(16(3,14)15)6-10(9)11(12)13;2*1-7(2)9-5-4-8(14-3)6-10(9)11(12)13;2*1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10-11-13-14-12-10;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-5(2)8-10-6(3)4-7(11-8)9(12)13;1-5(2)6-3-9-4-10-7(6)8(11)12;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-9-7;2*2-1-3/h4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3,(H,12,13);2*3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12,13,14);5-6H,1-4H3;3*3-7H,1-2H3,(H2,11,12);3*3-7H,1-2H3,(H,11,12);4-5H,1-3H3,(H,12,13);3-5H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3;;.
What are the key properties of bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 3294.42 g/mol, XLogP of 37.27, 39 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 176539932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).