3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one

C15H18O3 — CID 144636079

IUPAC3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one
SMILESCC(OCc1ccccc1)C1CC(=O)C=C(O)C1
InChIInChI=1S/C15H18O3/c1-11(13-7-14(16)9-15(17)8-13)18-10-12-5-3-2-4-6-12/h2-6,9,11,13,16H,7-8,10H2,1H3
InChIKeySDCSHYCGOWQTNB-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.01
Rot. Bonds4

About 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one

3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one (PubChem CID 144636079) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one
PubChem CID144636079
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one
SMILESCC(OCc1ccccc1)C1CC(=O)C=C(O)C1
InChIInChI=1S/C15H18O3/c1-11(13-7-14(16)9-15(17)8-13)18-10-12-5-3-2-4-6-12/h2-6,9,11,13,16H,7-8,10H2,1H3
InChIKeySDCSHYCGOWQTNB-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 144636073
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one
CID 15360166
2-[4-oxo-3-(1-phenylmethoxyethyl)azetidin-2-yl]propanoic acid
CID 19933355
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(4R)-2-methyl-4-[(1S)-1-phenylmethoxyethyl]-4H-1,3-oxazol-5-one
CID 11770354
1-phenylmethoxyethylphosphonic acid
CID 174787824
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one (CID 144636079) is 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one is CC(OCc1ccccc1)C1CC(=O)C=C(O)C1.
What is the InChIKey of 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one?
The InChIKey is SDCSHYCGOWQTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(13-7-14(16)9-15(17)8-13)18-10-12-5-3-2-4-6-12/h2-6,9,11,13,16H,7-8,10H2,1H3.
What are the key properties of 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one has a molecular weight of 246.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 144636079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).