4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one

C23H36O3 — CID 147106799

IUPAC4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)C2CC(C)(C)CCC2C(C)C)cc1OC
InChIInChI=1S/C23H36O3/c1-16(2)18-12-13-23(3,4)15-19(18)20(24)9-7-8-17-10-11-21(25-5)22(14-17)26-6/h10-11,14,16,18-19H,7-9,12-13,15H2,1-6H3
InChIKeyBLSMAJNBHZPZBP-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.69
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one

4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one (PubChem CID 147106799) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one
PubChem CID147106799
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)C2CC(C)(C)CCC2C(C)C)cc1OC
InChIInChI=1S/C23H36O3/c1-16(2)18-12-13-23(3,4)15-19(18)20(24)9-7-8-17-10-11-21(25-5)22(14-17)26-6/h10-11,14,16,18-19H,7-9,12-13,15H2,1-6H3
InChIKeyBLSMAJNBHZPZBP-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)-2-(3-hydroxy-4-methoxyphenyl)ethanone
CID 149457140
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
2-[1-(3,4-dimethoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928902
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3-dimethylcyclopentan-1-amine
CID 115897346
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
4-(3,4-dimethoxyphenyl)-N'-methylbutanehydrazide
CID 116846469
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
10-[4-(3,4-dimethoxyphenyl)butanoyl]-1,8-dihydroxy-10H-anthracen-9-one
CID 10765170
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 22054664
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one (CID 147106799) is 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one is COc1ccc(CCCC(=O)C2CC(C)(C)CCC2C(C)C)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one?
The InChIKey is BLSMAJNBHZPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-16(2)18-12-13-23(3,4)15-19(18)20(24)9-7-8-17-10-11-21(25-5)22(14-17)26-6/h10-11,14,16,18-19H,7-9,12-13,15H2,1-6H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one?
4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one is sourced from PubChem (CID 147106799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).