4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one

C21H32O3 — CID 171562768

IUPAC4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one
SMILESCCCCC1(c2ccc(OC)c(OC)c2)C(C)CC(=O)CC1(C)C
InChIInChI=1S/C21H32O3/c1-7-8-11-21(15(2)12-17(22)14-20(21,3)4)16-9-10-18(23-5)19(13-16)24-6/h9-10,13,15H,7-8,11-12,14H2,1-6H3
InChIKeyGUVXYROSXOJOTJ-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.16
Rot. Bonds6

About 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one

4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one (PubChem CID 171562768) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one
PubChem CID171562768
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one
SMILESCCCCC1(c2ccc(OC)c(OC)c2)C(C)CC(=O)CC1(C)C
InChIInChI=1S/C21H32O3/c1-7-8-11-21(15(2)12-17(22)14-20(21,3)4)16-9-10-18(23-5)19(13-16)24-6/h9-10,13,15H,7-8,11-12,14H2,1-6H3
InChIKeyGUVXYROSXOJOTJ-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one (CID 171562768) is 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one is CCCCC1(c2ccc(OC)c(OC)c2)C(C)CC(=O)CC1(C)C.
What is the InChIKey of 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is GUVXYROSXOJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-8-11-21(15(2)12-17(22)14-20(21,3)4)16-9-10-18(23-5)19(13-16)24-6/h9-10,13,15H,7-8,11-12,14H2,1-6H3.
What are the key properties of 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one?
4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 332.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 171562768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).