(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one

C29H38O — CID 97304157

IUPAC(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc([C@@H](CC(=O)C[C@@H](c2ccc(C)cc2C)C2CCC2)C2CCC2)c(C)c1
InChIInChI=1S/C29H38O/c1-19-11-13-26(21(3)15-19)28(23-7-5-8-23)17-25(30)18-29(24-9-6-10-24)27-14-12-20(2)16-22(27)4/h11-16,23-24,28-29H,5-10,17-18H2,1-4H3/t28-,29+
InChIKeyMCLNRSGZVRSOPL-ISILISOKSA-N
MW402.62 g/mol
LogP7.74
Rot. Bonds8

About (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one

(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one (PubChem CID 97304157) has the molecular formula C29H38O and a molecular weight of 402.62 g/mol. Its IUPAC name is (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one
PubChem CID97304157
Molecular FormulaC29H38O
Molecular Weight402.62 g/mol
Exact Mass402.29
IUPAC Name(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc([C@@H](CC(=O)C[C@@H](c2ccc(C)cc2C)C2CCC2)C2CCC2)c(C)c1
InChIInChI=1S/C29H38O/c1-19-11-13-26(21(3)15-19)28(23-7-5-8-23)17-25(30)18-29(24-9-6-10-24)27-14-12-20(2)16-22(27)4/h11-16,23-24,28-29H,5-10,17-18H2,1-4H3/t28-,29+
InChIKeyMCLNRSGZVRSOPL-ISILISOKSA-N
XLogP7.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5R)-1,5-dicyclohexyl-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304203
3-cyclohexyl-3-(2,4-dimethylphenyl)propanamide
CID 82089979
3-cyclopentyl-3-(2,4-dimethylphenyl)-N-methylpropanamide
CID 82089980
1,5-di(cyclobutyl)-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011538
1,5-dicyclopentyl-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011663
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304244
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
3-cyclopropyl-3-(2,4-dimethylphenyl)propan-1-amine
CID 82076833
(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304291
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one?
The IUPAC name of (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one (CID 97304157) is (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one.
What is the SMILES notation for (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one?
The canonical SMILES for (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one is Cc1ccc([C@@H](CC(=O)C[C@@H](c2ccc(C)cc2C)C2CCC2)C2CCC2)c(C)c1.
What is the InChIKey of (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one?
The InChIKey is MCLNRSGZVRSOPL-ISILISOKSA-N. The full InChI is InChI=1S/C29H38O/c1-19-11-13-26(21(3)15-19)28(23-7-5-8-23)17-25(30)18-29(24-9-6-10-24)27-14-12-20(2)16-22(27)4/h11-16,23-24,28-29H,5-10,17-18H2,1-4H3/t28-,29+.
What are the key properties of (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one?
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one has a molecular weight of 402.62 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 97304157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).