4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one

C10H16O2 — CID 85401037

IUPAC4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1CO
InChIInChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3
InChIKeyKURIDZCRFQNRTO-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds1

About 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one

4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 85401037) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID85401037
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1CO
InChIInChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3
InChIKeyKURIDZCRFQNRTO-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
CID 163027111
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 88738434
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345
(4R)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 636972
4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one
CID 14890905
(4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 71552548
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014445
(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014440
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 131752058
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11799683

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one (CID 85401037) is 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1CO.
What is the InChIKey of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is KURIDZCRFQNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3.
What are the key properties of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 85401037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).