benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate

C148H210O16 — CID 159821449

IUPACbenzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)Cc1ccccc1-2.CCC(C)(C)C(=O)OC(C)c1ccc2cc(OC)ccc2c1.CCC(C)(C)C(=O)OC(c1ccccc1)c1ccccc1.CCC(C)(C)C(=O)OC1c2ccccc2-c2ccccc21.CCC(C)C(=O)OC(C)c1ccc2c(c1)Cc1ccccc1-2.CCC(C)C(=O)OC(C)c1ccc2cc(OC)ccc2c1.CCC(C)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O2.C20H22O2.C19H24O3.C19H20O2.C19H22O2.C18H22O3.C18H20O2.14CH4/c1-5-21(3,4)20(22)23-14(2)15-10-11-19-17(12-15)13-16-8-6-7-9-18(16)19;1-4-13(2)20(21)22-14(3)15-9-10-19-17(11-15)12-16-7-5-6-8-18(16)19;1-6-19(3,4)18(20)22-13(2)14-7-8-16-12-17(21-5)10-9-15(16)11-14;1-4-19(2,3)18(20)21-17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17;1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-5-12(2)18(19)21-13(3)14-6-7-16-11-17(20-4)9-8-15(16)10-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;;;;;;;;;;;;;;/h6-12,14H,5,13H2,1-4H3;5-11,13-14H,4,12H2,1-3H3;7-13H,6H2,1-5H3;5-12,17H,4H2,1-3H3;5-14,17H,4H2,1-3H3;6-13H,5H2,1-4H3;4-14,17H,3H2,1-2H3;14*1H4
InChIKeyNMHFALUFEMGSDZ-UHFFFAOYSA-N
MW2245.29 g/mol
LogP42.36
Rot. Bonds31

About benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate

benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate (PubChem CID 159821449) has the molecular formula C148H210O16 and a molecular weight of 2245.29 g/mol. Its IUPAC name is benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Namebenzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate
PubChem CID159821449
Molecular FormulaC148H210O16
Molecular Weight2245.29 g/mol
Exact Mass2243.56
IUPAC Namebenzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)Cc1ccccc1-2.CCC(C)(C)C(=O)OC(C)c1ccc2cc(OC)ccc2c1.CCC(C)(C)C(=O)OC(c1ccccc1)c1ccccc1.CCC(C)(C)C(=O)OC1c2ccccc2-c2ccccc21.CCC(C)C(=O)OC(C)c1ccc2c(c1)Cc1ccccc1-2.CCC(C)C(=O)OC(C)c1ccc2cc(OC)ccc2c1.CCC(C)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O2.C20H22O2.C19H24O3.C19H20O2.C19H22O2.C18H22O3.C18H20O2.14CH4/c1-5-21(3,4)20(22)23-14(2)15-10-11-19-17(12-15)13-16-8-6-7-9-18(16)19;1-4-13(2)20(21)22-14(3)15-9-10-19-17(11-15)12-16-7-5-6-8-18(16)19;1-6-19(3,4)18(20)22-13(2)14-7-8-16-12-17(21-5)10-9-15(16)11-14;1-4-19(2,3)18(20)21-17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17;1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-5-12(2)18(19)21-13(3)14-6-7-16-11-17(20-4)9-8-15(16)10-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;;;;;;;;;;;;;;/h6-12,14H,5,13H2,1-4H3;5-11,13-14H,4,12H2,1-3H3;7-13H,6H2,1-5H3;5-12,17H,4H2,1-3H3;5-14,17H,4H2,1-3H3;6-13H,5H2,1-4H3;4-14,17H,3H2,1-2H3;14*1H4
InChIKeyNMHFALUFEMGSDZ-UHFFFAOYSA-N
XLogP42.36
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002245.29
LogP ≤ 542.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate with MolForge

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Related Compounds

methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2-methylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate
CID 158257717
9H-fluoren-9-yl 2,2-dimethylbutanoate
CID 58031020
2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2,3-dihydro-1H-inden-1-yl 2-methylbutanoate;methane;1-[4-(4-methylphenyl)phenyl]ethyl 2,2-dimethylbutanoate;1-[4-(4-methylphenyl)phenyl]ethyl 2-methylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2-methylbutanoate
CID 159676238
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2,3-dihydro-1H-inden-1-yl 2-methylbutanoate;2-(2,2-dimethyl-1-propylperoxybutyl)naphthalene;methane;1-(4-phenylphenyl)ethyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2-methylbutanoate
CID 158008746
[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclohexyl(phenyl)methyl] 2-methylbutanoate;[cyclopentyl(phenyl)methyl] 2,2-dimethylbutanoate;[cyclopentyl(phenyl)methyl] 2-methylbutanoate;methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-O-methyl 3-O-(1-phenylethyl) 2-ethyl-2-methylpropanedioate;1-phenylbutyl 2,2-dimethylbutanoate;1-phenylbutyl 2-methylbutanoate;1-phenylethyl 2-cyano-2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-phenylethyl 2-methylbutanoate
CID 158018493
2-(9H-fluoren-2-yl)butan-2-yl 2,2-dimethylbutanoate
CID 59330966
(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate
CID 13048745
[(1S)-3-oxo-1H-2-benzofuran-1-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 155930869
1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate
CID 91023922
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
CID 10599
[1,2-bis(4-methoxyphenyl)-2-oxoethyl] 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 58133267

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate?
The IUPAC name of benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate (CID 159821449) is benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate.
What is the SMILES notation for benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate?
The canonical SMILES for benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)Cc1ccccc1-2.CCC(C)(C)C(=O)OC(C)c1ccc2cc(OC)ccc2c1.CCC(C)(C)C(=O)OC(c1ccccc1)c1ccccc1.CCC(C)(C)C(=O)OC1c2ccccc2-c2ccccc21.CCC(C)C(=O)OC(C)c1ccc2c(c1)Cc1ccccc1-2.CCC(C)C(=O)OC(C)c1ccc2cc(OC)ccc2c1.CCC(C)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate?
The InChIKey is NMHFALUFEMGSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2.C20H22O2.C19H24O3.C19H20O2.C19H22O2.C18H22O3.C18H20O2.14CH4/c1-5-21(3,4)20(22)23-14(2)15-10-11-19-17(12-15)13-16-8-6-7-9-18(16)19;1-4-13(2)20(21)22-14(3)15-9-10-19-17(11-15)12-16-7-5-6-8-18(16)19;1-6-19(3,4)18(20)22-13(2)14-7-8-16-12-17(21-5)10-9-15(16)11-14;1-4-19(2,3)18(20)21-17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17;1-4-19(2,3)18(20)21-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-5-12(2)18(19)21-13(3)14-6-7-16-11-17(20-4)9-8-15(16)10-14;1-3-14(2)18(19)20-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16;;;;;;;;;;;;;;/h6-12,14H,5,13H2,1-4H3;5-11,13-14H,4,12H2,1-3H3;7-13H,6H2,1-5H3;5-12,17H,4H2,1-3H3;5-14,17H,4H2,1-3H3;6-13H,5H2,1-4H3;4-14,17H,3H2,1-2H3;14*1H4.
What are the key properties of benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate?
benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate has a molecular weight of 2245.29 g/mol, XLogP of 42.36, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2,2-dimethylbutanoate;benzhydryl 2-methylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2,2-dimethylbutanoate;1-(9H-fluoren-2-yl)ethyl 2-methylbutanoate;methane;1-(6-methoxynaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;1-(6-methoxynaphthalen-2-yl)ethyl 2-methylbutanoate is sourced from PubChem (CID 159821449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).