2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone

C21H32O3 — CID 177466345

IUPAC2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone
SMILESCOc1ccc(C(=O)CC2C(C)(C)CCCC2(C)O)cc1C(C)C
InChIInChI=1S/C21H32O3/c1-14(2)16-12-15(8-9-18(16)24-6)17(22)13-19-20(3,4)10-7-11-21(19,5)23/h8-9,12,14,19,23H,7,10-11,13H2,1-6H3
InChIKeyKPTYADVHKVWAGZ-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.97
Rot. Bonds5

About 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone

2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone (PubChem CID 177466345) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone
PubChem CID177466345
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone
SMILESCOc1ccc(C(=O)CC2C(C)(C)CCCC2(C)O)cc1C(C)C
InChIInChI=1S/C21H32O3/c1-14(2)16-12-15(8-9-18(16)24-6)17(22)13-19-20(3,4)10-7-11-21(19,5)23/h8-9,12,14,19,23H,7,10-11,13H2,1-6H3
InChIKeyKPTYADVHKVWAGZ-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94275905
(1-aminocyclopropyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 116924282
4-amino-1-(4-methoxy-3-propan-2-ylphenyl)butan-1-one
CID 82367309
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 154762450
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
1-[4-(4-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 110761401
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone (CID 177466345) is 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone is COc1ccc(C(=O)CC2C(C)(C)CCCC2(C)O)cc1C(C)C.
What is the InChIKey of 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone?
The InChIKey is KPTYADVHKVWAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)16-12-15(8-9-18(16)24-6)17(22)13-19-20(3,4)10-7-11-21(19,5)23/h8-9,12,14,19,23H,7,10-11,13H2,1-6H3.
What are the key properties of 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone?
2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone has a molecular weight of 332.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,6,6-trimethylcyclohexyl)-1-(4-methoxy-3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 177466345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).