2-(hydroxymethyl)cyclohexan-1-one

C7H12O2 — CID 21406

IUPAC2-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCCCC1CO
InChIInChI=1S/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h6,8H,1-5H2
InChIKeySIGZQOSGZJNAKB-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.74
Rot. Bonds1

About 2-(hydroxymethyl)cyclohexan-1-one

2-(hydroxymethyl)cyclohexan-1-one (PubChem CID 21406) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)cyclohexan-1-one
PubChem CID21406
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCCCC1CO
InChIInChI=1S/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h6,8H,1-5H2
InChIKeySIGZQOSGZJNAKB-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Hydroxymethyl)-2-octanone
CID 62148
2-Hydroxycyclohexanecarboxylic acid
CID 271816
2-Nonanone, 3-(hydroxymethyl)-
CID 106823
rac-(1R,2R)-2-hydroxycyclohexane-1-carboxylic acid
CID 853571
(1R,2S)-2-hydroxycyclohexane-1-carboxylic acid
CID 853572
2-Oxocyclohexanecarboxylic acid
CID 9942171
2-(3-Hydroxypropyl)cyclohexan-1-one
CID 12244234
(1S,2S)-2-Hydroxycyclohexane-1-carboxylic acid
CID 40478898
(1S,2R)-2-hydroxycyclohexane-1-carboxylic acid
CID 853570
3-(Hydroxymethyl)cyclohexanone
CID 12201678
4-(Hydroxymethyl)cyclohexan-1-one
CID 12892867
3-Hydroxy-2-methylcyclohexan-1-one
CID 58085536

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 2-(hydroxymethyl)cyclohexan-1-one (CID 21406) is 2-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 2-(hydroxymethyl)cyclohexan-1-one is O=C1CCCCC1CO.
What is the InChIKey of 2-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is SIGZQOSGZJNAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h6,8H,1-5H2.
What are the key properties of 2-(hydroxymethyl)cyclohexan-1-one?
2-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 128.17 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 21406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).