2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one

C9H14O2 — CID 54535665

IUPAC2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(CO)C(=O)CC1
InChIInChI=1S/C9H14O2/c1-9(2)4-3-8(11)7(5-9)6-10/h5,10H,3-4,6H2,1-2H3
InChIKeyYZPFUGCKJQOXCR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds1

About 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one

2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 54535665) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID54535665
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(CO)C(=O)CC1
InChIInChI=1S/C9H14O2/c1-9(2)4-3-8(11)7(5-9)6-10/h5,10H,3-4,6H2,1-2H3
InChIKeyYZPFUGCKJQOXCR-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Hydroxymethyl)cyclohex-2-en-1-one
CID 11029845
4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-one
CID 89193
(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-one
CID 10419390
3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid
CID 12590866
(2E)-1-(3-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 5366075
2-[(1S)-1-hydroxy-2-methylpropyl]cyclohex-2-en-1-one
CID 6636169
(4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 72163829
(E)-1-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
CID 102527264
2-Cyclopenten-1-one, 2-(1-hydroxy-2-methylpropyl)-
CID 12045427
(4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-EN-1-one
CID 11030039
2-(Hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
CID 11183657
2-(1-Hydroxy-3-methylbutyl)cyclohex-2-en-1-one
CID 10856130

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 54535665) is 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=C(CO)C(=O)CC1.
What is the InChIKey of 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is YZPFUGCKJQOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)4-3-8(11)7(5-9)6-10/h5,10H,3-4,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one?
2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 54535665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).