1-hydroxy-5-methoxy-1-phenylpentan-2-one

C12H16O3 — CID 103458057

IUPAC1-hydroxy-5-methoxy-1-phenylpentan-2-one
SMILESCOCCCC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-15-9-5-8-11(13)12(14)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3
InChIKeyPMVHUYAHROSLGV-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds6

About 1-hydroxy-5-methoxy-1-phenylpentan-2-one

1-hydroxy-5-methoxy-1-phenylpentan-2-one (PubChem CID 103458057) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-hydroxy-5-methoxy-1-phenylpentan-2-one.

Molecular Properties

Compound Name1-hydroxy-5-methoxy-1-phenylpentan-2-one
PubChem CID103458057
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-hydroxy-5-methoxy-1-phenylpentan-2-one
SMILESCOCCCC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-15-9-5-8-11(13)12(14)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3
InChIKeyPMVHUYAHROSLGV-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-1,1-diphenylpentan-2-one
CID 115601489
1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
CID 103458038
(5R)-5-hydroxy-4-oxo-5-phenylpentanoate
CID 102191260
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177
4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide
CID 122506545
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 56802145
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
CID 58128890
(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
CID 161483364
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methoxy-1-phenylpentan-2-one?
The IUPAC name of 1-hydroxy-5-methoxy-1-phenylpentan-2-one (CID 103458057) is 1-hydroxy-5-methoxy-1-phenylpentan-2-one.
What is the SMILES notation for 1-hydroxy-5-methoxy-1-phenylpentan-2-one?
The canonical SMILES for 1-hydroxy-5-methoxy-1-phenylpentan-2-one is COCCCC(=O)C(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-5-methoxy-1-phenylpentan-2-one?
The InChIKey is PMVHUYAHROSLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-9-5-8-11(13)12(14)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3.
What are the key properties of 1-hydroxy-5-methoxy-1-phenylpentan-2-one?
1-hydroxy-5-methoxy-1-phenylpentan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methoxy-1-phenylpentan-2-one is sourced from PubChem (CID 103458057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).