3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one

C16H22O3 — CID 145274093

IUPAC3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one
SMILESCC(Cc1ccccc1)C1CCC(=O)CC1OCO
InChIInChI=1S/C16H22O3/c1-12(9-13-5-3-2-4-6-13)15-8-7-14(18)10-16(15)19-11-17/h2-6,12,15-17H,7-11H2,1H3
InChIKeyGYZZCBPMWNWYIZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.57
Rot. Bonds5

About 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one

3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one (PubChem CID 145274093) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one
PubChem CID145274093
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one
SMILESCC(Cc1ccccc1)C1CCC(=O)CC1OCO
InChIInChI=1S/C16H22O3/c1-12(9-13-5-3-2-4-6-13)15-8-7-14(18)10-16(15)19-11-17/h2-6,12,15-17H,7-11H2,1H3
InChIKeyGYZZCBPMWNWYIZ-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylpropylbenzene
CID 15846297
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate
CID 154865357
N-benzyl-N-(4-oxo-2-phenylmethoxycyclopentyl)acetamide
CID 164544675
(2S)-2-[(2R)-1-phenylpropan-2-yl]oxirane
CID 10487206
acetaldehyde;2-cyclopentylpropylbenzene;ethane
CID 170581057
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644
formic acid;2-methylpropylbenzene
CID 162001374
(5S,6R)-6-methyl-5-phenylmethoxypiperidin-2-one
CID 44550895
ethane;2-methylpropylbenzene
CID 162200929
3-phenyl-2-propan-2-yloxypropan-1-ol
CID 174505154

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one?
The IUPAC name of 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one (CID 145274093) is 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one?
The canonical SMILES for 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one is CC(Cc1ccccc1)C1CCC(=O)CC1OCO.
What is the InChIKey of 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one?
The InChIKey is GYZZCBPMWNWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(9-13-5-3-2-4-6-13)15-8-7-14(18)10-16(15)19-11-17/h2-6,12,15-17H,7-11H2,1H3.
What are the key properties of 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one?
3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one has a molecular weight of 262.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethoxy)-4-(1-phenylpropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 145274093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).