1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one

C31H42O — CID 73011666

IUPAC1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(C)c(C)c2)C2CCCC2)C2CCCC2)cc1C
InChIInChI=1S/C31H42O/c1-21-13-15-27(17-23(21)3)30(25-9-5-6-10-25)19-29(32)20-31(26-11-7-8-12-26)28-16-14-22(2)24(4)18-28/h13-18,25-26,30-31H,5-12,19-20H2,1-4H3
InChIKeyNFMCSMOKXMTRNO-UHFFFAOYSA-N
MW430.68 g/mol
LogP8.52
Rot. Bonds8

About 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one

1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one (PubChem CID 73011666) has the molecular formula C31H42O and a molecular weight of 430.68 g/mol. Its IUPAC name is 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
PubChem CID73011666
Molecular FormulaC31H42O
Molecular Weight430.68 g/mol
Exact Mass430.32
IUPAC Name1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(C)c(C)c2)C2CCCC2)C2CCCC2)cc1C
InChIInChI=1S/C31H42O/c1-21-13-15-27(17-23(21)3)30(25-9-5-6-10-25)19-29(32)20-31(26-11-7-8-12-26)28-16-14-22(2)24(4)18-28/h13-18,25-26,30-31H,5-12,19-20H2,1-4H3
InChIKeyNFMCSMOKXMTRNO-UHFFFAOYSA-N
XLogP8.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
1-[3-cyclopropyl-3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxamide
CID 110673883
N-(4-acetamidophenyl)-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 110423890
1,5-dicyclopentyl-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011663
(1R,5R)-1,5-dicyclohexyl-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304203
(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304244
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547

Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The IUPAC name of 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one (CID 73011666) is 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The canonical SMILES for 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one is Cc1ccc(C(CC(=O)CC(c2ccc(C)c(C)c2)C2CCCC2)C2CCCC2)cc1C.
What is the InChIKey of 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The InChIKey is NFMCSMOKXMTRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O/c1-21-13-15-27(17-23(21)3)30(25-9-5-6-10-25)19-29(32)20-31(26-11-7-8-12-26)28-16-14-22(2)24(4)18-28/h13-18,25-26,30-31H,5-12,19-20H2,1-4H3.
What are the key properties of 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one has a molecular weight of 430.68 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 73011666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).