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

C27H34O — CID 97304311

IUPAC(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc([C@H](CC(=O)C[C@@H](c2ccc(C)c(C)c2)C2CC2)C2CC2)cc1C
InChIInChI=1S/C27H34O/c1-17-5-7-23(13-19(17)3)26(21-9-10-21)15-25(28)16-27(22-11-12-22)24-8-6-18(2)20(4)14-24/h5-8,13-14,21-22,26-27H,9-12,15-16H2,1-4H3/t26-,27-/m1/s1
InChIKeyZOQSIHFXVQULOQ-KAYWLYCHSA-N
MW374.57 g/mol
LogP6.96
Rot. Bonds8

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

(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one (PubChem CID 97304311) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
PubChem CID97304311
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
SMILESCc1ccc([C@H](CC(=O)C[C@@H](c2ccc(C)c(C)c2)C2CC2)C2CC2)cc1C
InChIInChI=1S/C27H34O/c1-17-5-7-23(13-19(17)3)26(21-9-10-21)15-25(28)16-27(22-11-12-22)24-8-6-18(2)20(4)14-24/h5-8,13-14,21-22,26-27H,9-12,15-16H2,1-4H3/t26-,27-/m1/s1
InChIKeyZOQSIHFXVQULOQ-KAYWLYCHSA-N
XLogP6.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
N-(4-acetamidophenyl)-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 110423890
1-[3-cyclopropyl-3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxamide
CID 110673883
4-(2-chloro-1-cyclopropylethyl)-1,2-dimethylbenzene
CID 82077773
(1S,5R)-1,5-dicyclopropyl-1,5-bis(3,5-dimethylphenyl)pentan-3-one
CID 97304313
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)propanamide
CID 110408201
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The IUPAC name of (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one (CID 97304311) is (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one.
What is the SMILES notation for (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The canonical SMILES for (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one is Cc1ccc([C@H](CC(=O)C[C@@H](c2ccc(C)c(C)c2)C2CC2)C2CC2)cc1C.
What is the InChIKey of (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
The InChIKey is ZOQSIHFXVQULOQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H34O/c1-17-5-7-23(13-19(17)3)26(21-9-10-21)15-25(28)16-27(22-11-12-22)24-8-6-18(2)20(4)14-24/h5-8,13-14,21-22,26-27H,9-12,15-16H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of (1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one?
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one has a molecular weight of 374.57 g/mol, XLogP of 6.96, 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-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 97304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).