4-benzyl-4-(hydroxymethyl)cyclohexan-1-one

C14H18O2 — CID 21433535

IUPAC4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-11-14(8-6-13(16)7-9-14)10-12-4-2-1-3-5-12/h1-5,15H,6-11H2
InChIKeyHGXZEYPZFHEFOJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.35
Rot. Bonds3

About 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one

4-benzyl-4-(hydroxymethyl)cyclohexan-1-one (PubChem CID 21433535) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
PubChem CID21433535
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-11-14(8-6-13(16)7-9-14)10-12-4-2-1-3-5-12/h1-5,15H,6-11H2
InChIKeyHGXZEYPZFHEFOJ-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene
CID 21433580
[1-[(4-phenylphenyl)methyl]cyclopropyl]methanol
CID 116928854
1-benzyl-4-oxocyclohexane-1-carbonitrile
CID 21433648
(4-benzyl-1-methylpiperidin-4-yl)methanol;hydrochloride
CID 169435400
[1-[(4-ethylphenyl)methyl]cyclopropyl]methanol
CID 66025212
(4-benzylpiperidin-4-yl)methanol;tert-butyl formate
CID 174826252
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
5,5-dibenzyl-1,3-diazinan-2-one
CID 10978856
(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one
CID 125138983
(1-benzylcyclopropyl)methanamine;hydrochloride
CID 86277151
1-benzylcyclopropane-1-carboxylic acid
CID 562561
[1-[(4-propylphenyl)methyl]cyclopropyl]methanol
CID 116928838

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one (CID 21433535) is 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one is O=C1CCC(CO)(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is HGXZEYPZFHEFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-11-14(8-6-13(16)7-9-14)10-12-4-2-1-3-5-12/h1-5,15H,6-11H2.
What are the key properties of 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one?
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 21433535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).