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

C33H46O — CID 97304221

IUPAC(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc([C@H](CC(=O)C[C@@H](c2ccc(C)c(C)c2)C2CCCCC2)C2CCCCC2)cc1C
InChIInChI=1S/C33H46O/c1-23-15-17-29(19-25(23)3)32(27-11-7-5-8-12-27)21-31(34)22-33(28-13-9-6-10-14-28)30-18-16-24(2)26(4)20-30/h15-20,27-28,32-33H,5-14,21-22H2,1-4H3/t32-,33-/m1/s1
InChIKeyRXQKPEGKFPPICK-CZNDPXEESA-N
MW458.73 g/mol
LogP9.30
Rot. Bonds8

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

(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one (PubChem CID 97304221) has the molecular formula C33H46O and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
PubChem CID97304221
Molecular FormulaC33H46O
Molecular Weight458.73 g/mol
Exact Mass458.35
IUPAC Name(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc([C@H](CC(=O)C[C@@H](c2ccc(C)c(C)c2)C2CCCCC2)C2CCCCC2)cc1C
InChIInChI=1S/C33H46O/c1-23-15-17-29(19-25(23)3)32(27-11-7-5-8-12-27)21-31(34)22-33(28-13-9-6-10-14-28)30-18-16-24(2)26(4)20-30/h15-20,27-28,32-33H,5-14,21-22H2,1-4H3/t32-,33-/m1/s1
InChIKeyRXQKPEGKFPPICK-CZNDPXEESA-N
XLogP9.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
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
(1R,5R)-1,5-dicyclohexyl-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304203
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,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 (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The IUPAC name of (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one (CID 97304221) is (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one.
What is the SMILES notation for (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The canonical SMILES for (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one is Cc1ccc([C@H](CC(=O)C[C@@H](c2ccc(C)c(C)c2)C2CCCCC2)C2CCCCC2)cc1C.
What is the InChIKey of (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The InChIKey is RXQKPEGKFPPICK-CZNDPXEESA-N. The full InChI is InChI=1S/C33H46O/c1-23-15-17-29(19-25(23)3)32(27-11-7-5-8-12-27)21-31(34)22-33(28-13-9-6-10-14-28)30-18-16-24(2)26(4)20-30/h15-20,27-28,32-33H,5-14,21-22H2,1-4H3/t32-,33-/m1/s1.
What are the key properties of (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one has a molecular weight of 458.73 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 97304221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).