tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde

C73H112ClF3O24S — CID 159462459

IUPACtert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde
SMILESC.C.CC(C)(C)OC(=O)COCCCCO.CCCCCOCC(=O)OC(C)(C)C.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCCCCOCC(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(OCCCCOCC(C)=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CC(F)(F)F
InChIInChI=1S/C18H26O6.C15H20O5.C11H22O3.C10H20O4.C8H8O3.C7H7ClO2S.C2HF3O.2CH4/c1-18(2,3)24-16(19)13-22-11-5-6-12-23-15-9-7-14(8-10-15)17(20)21-4;1-12(16)11-19-9-3-4-10-20-14-7-5-13(6-8-14)15(17)18-2;1-5-6-7-8-13-9-10(12)14-11(2,3)4;1-10(2,3)14-9(12)8-13-7-5-4-6-11;1-11-8(10)6-2-4-7(9)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6;;/h7-10H,5-6,11-13H2,1-4H3;5-8H,3-4,9-11H2,1-2H3;5-9H2,1-4H3;11H,4-8H2,1-3H3;2-5,9H,1H3;2-5H,1H3;1H;2*1H4
InChIKeyLUTJZCPRWWIOJG-UHFFFAOYSA-N
MW1498.19 g/mol
LogP14.00
Rot. Bonds32

About tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde

tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde (PubChem CID 159462459) has the molecular formula C73H112ClF3O24S and a molecular weight of 1498.19 g/mol. Its IUPAC name is tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde
PubChem CID159462459
Molecular FormulaC73H112ClF3O24S
Molecular Weight1498.19 g/mol
Exact Mass1496.69
IUPAC Nametert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde
SMILESC.C.CC(C)(C)OC(=O)COCCCCO.CCCCCOCC(=O)OC(C)(C)C.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCCCCOCC(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(OCCCCOCC(C)=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CC(F)(F)F
InChIInChI=1S/C18H26O6.C15H20O5.C11H22O3.C10H20O4.C8H8O3.C7H7ClO2S.C2HF3O.2CH4/c1-18(2,3)24-16(19)13-22-11-5-6-12-23-15-9-7-14(8-10-15)17(20)21-4;1-12(16)11-19-9-3-4-10-20-14-7-5-13(6-8-14)15(17)18-2;1-5-6-7-8-13-9-10(12)14-11(2,3)4;1-10(2,3)14-9(12)8-13-7-5-4-6-11;1-11-8(10)6-2-4-7(9)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6;;/h7-10H,5-6,11-13H2,1-4H3;5-8H,3-4,9-11H2,1-2H3;5-9H2,1-4H3;11H,4-8H2,1-3H3;2-5,9H,1H3;2-5H,1H3;1H;2*1H4
InChIKeyLUTJZCPRWWIOJG-UHFFFAOYSA-N
XLogP14.00
TPSA321.92 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.19
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride
CID 163452514
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
CID 160879823
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969
hexane;methyl 4-methylbenzoate
CID 143689226
tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride
CID 160607272
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
methyl acetate;6-(4-methylphenoxy)hexan-1-ol
CID 144725610
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde (CID 159462459) is tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde is C.C.CC(C)(C)OC(=O)COCCCCO.CCCCCOCC(=O)OC(C)(C)C.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCCCCOCC(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(OCCCCOCC(C)=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde?
The InChIKey is LUTJZCPRWWIOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C15H20O5.C11H22O3.C10H20O4.C8H8O3.C7H7ClO2S.C2HF3O.2CH4/c1-18(2,3)24-16(19)13-22-11-5-6-12-23-15-9-7-14(8-10-15)17(20)21-4;1-12(16)11-19-9-3-4-10-20-14-7-5-13(6-8-14)15(17)18-2;1-5-6-7-8-13-9-10(12)14-11(2,3)4;1-10(2,3)14-9(12)8-13-7-5-4-6-11;1-11-8(10)6-2-4-7(9)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6;;/h7-10H,5-6,11-13H2,1-4H3;5-8H,3-4,9-11H2,1-2H3;5-9H2,1-4H3;11H,4-8H2,1-3H3;2-5,9H,1H3;2-5H,1H3;1H;2*1H4.
What are the key properties of tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde?
tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1498.19 g/mol, XLogP of 14.00, 32 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159462459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).