(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one

C15H20O2 — CID 177484768

IUPAC(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)c1ccc(CO)cc1
InChIInChI=1S/C15H20O2/c1-11(2)8-15(17)9-12(3)14-6-4-13(10-16)5-7-14/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyIEJYLQQZNKDUME-LBPRGKRZSA-N
MW232.32 g/mol
LogP3.21
Rot. Bonds5

About (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one

(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one (PubChem CID 177484768) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one
PubChem CID177484768
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)c1ccc(CO)cc1
InChIInChI=1S/C15H20O2/c1-11(2)8-15(17)9-12(3)14-6-4-13(10-16)5-7-14/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyIEJYLQQZNKDUME-LBPRGKRZSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-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

4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
CID 162933956
6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
CID 15858385
(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
CID 16743815
(2S)-2-[4-(hydroxymethyl)phenyl]propan-1-ol
CID 10374791
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
[4-(4-aminobutan-2-yl)phenyl]methanol
CID 84767971
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
5-(4-fluorophenyl)hex-1-en-3-one
CID 144795052
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid
CID 54207063
2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119349149

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one?
The IUPAC name of (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one (CID 177484768) is (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one.
What is the SMILES notation for (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one?
The canonical SMILES for (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one is CC(C)=CC(=O)C[C@H](C)c1ccc(CO)cc1.
What is the InChIKey of (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one?
The InChIKey is IEJYLQQZNKDUME-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(2)8-15(17)9-12(3)14-6-4-13(10-16)5-7-14/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one?
(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one has a molecular weight of 232.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 177484768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).