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

C29H38O — CID 73011541

IUPAC1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(C)c(C)c2)C2CCC2)C2CCC2)cc1C
InChIInChI=1S/C29H38O/c1-19-11-13-25(15-21(19)3)28(23-7-5-8-23)17-27(30)18-29(24-9-6-10-24)26-14-12-20(2)22(4)16-26/h11-16,23-24,28-29H,5-10,17-18H2,1-4H3
InChIKeyPXZTYJXIJLTPML-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.74
Rot. Bonds8

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

1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one (PubChem CID 73011541) has the molecular formula C29H38O and a molecular weight of 402.62 g/mol. Its IUPAC name is 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
PubChem CID73011541
Molecular FormulaC29H38O
Molecular Weight402.62 g/mol
Exact Mass402.29
IUPAC Name1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(C)c(C)c2)C2CCC2)C2CCC2)cc1C
InChIInChI=1S/C29H38O/c1-19-11-13-25(15-21(19)3)28(23-7-5-8-23)17-27(30)18-29(24-9-6-10-24)26-14-12-20(2)22(4)16-26/h11-16,23-24,28-29H,5-10,17-18H2,1-4H3
InChIKeyPXZTYJXIJLTPML-UHFFFAOYSA-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

1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304157
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184
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

Frequently Asked Questions

What is the IUPAC name of 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The IUPAC name of 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one (CID 73011541) is 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The canonical SMILES for 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one is Cc1ccc(C(CC(=O)CC(c2ccc(C)c(C)c2)C2CCC2)C2CCC2)cc1C.
What is the InChIKey of 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The InChIKey is PXZTYJXIJLTPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O/c1-19-11-13-25(15-21(19)3)28(23-7-5-8-23)17-27(30)18-29(24-9-6-10-24)26-14-12-20(2)22(4)16-26/h11-16,23-24,28-29H,5-10,17-18H2,1-4H3.
What are the key properties of 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
1,5-di(cyclobutyl)-1,5-bis(3,4-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 1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 73011541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).