4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one

C14H18O2 — CID 145233908

IUPAC4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
SMILESC=CC(O)(CCc1ccccc1)C(=O)CC
InChIInChI=1S/C14H18O2/c1-3-13(15)14(16,4-2)11-10-12-8-6-5-7-9-12/h4-9,16H,2-3,10-11H2,1H3
InChIKeyOYWBWCVCFDPQJH-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.52
Rot. Bonds6

About 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one

4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one (PubChem CID 145233908) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one.

Molecular Properties

Compound Name4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
PubChem CID145233908
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
SMILESC=CC(O)(CCc1ccccc1)C(=O)CC
InChIInChI=1S/C14H18O2/c1-3-13(15)14(16,4-2)11-10-12-8-6-5-7-9-12/h4-9,16H,2-3,10-11H2,1H3
InChIKeyOYWBWCVCFDPQJH-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
4-hydroxy-4-(2-phenylethyl)heptan-2-one
CID 59072553
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-phenylethanol;propanoic acid
CID 70495468
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one
CID 146161944
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
4-methyl-1-phenylheptan-4-ol
CID 67874665

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one?
The IUPAC name of 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one (CID 145233908) is 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one.
What is the SMILES notation for 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one?
The canonical SMILES for 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one is C=CC(O)(CCc1ccccc1)C(=O)CC.
What is the InChIKey of 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one?
The InChIKey is OYWBWCVCFDPQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-13(15)14(16,4-2)11-10-12-8-6-5-7-9-12/h4-9,16H,2-3,10-11H2,1H3.
What are the key properties of 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one?
4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one is sourced from PubChem (CID 145233908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).