(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one

C13H16O2 — CID 100977771

IUPAC(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
SMILESC=C(C(C)=O)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C13H16O2/c1-10(11(2)14)13(15)9-8-12-6-4-3-5-7-12/h3-7,13,15H,1,8-9H2,2H3/t13-/m0/s1
InChIKeyJHZQBSHEIGFCSG-ZDUSSCGKSA-N
MW204.27 g/mol
LogP2.13
Rot. Bonds5

About (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one

(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one (PubChem CID 100977771) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
PubChem CID100977771
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
SMILESC=C(C(C)=O)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C13H16O2/c1-10(11(2)14)13(15)9-8-12-6-4-3-5-7-12/h3-7,13,15H,1,8-9H2,2H3/t13-/m0/s1
InChIKeyJHZQBSHEIGFCSG-ZDUSSCGKSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate
CID 165388378
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-methyl-6-phenylhex-1-en-3-ol
CID 23207508
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
3-hydroxy-1-phenylnonan-4-one
CID 135039078
2-methyl-4-phenylbutanoic acid
CID 66896591
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(3-ethyl-4-methylpent-4-enyl)benzene
CID 123220776
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035
(E,1R,5R)-4-methyl-1,7-diphenylhept-3-ene-1,5-diol
CID 102109612

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one?
The IUPAC name of (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one (CID 100977771) is (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one.
What is the SMILES notation for (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one?
The canonical SMILES for (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one is C=C(C(C)=O)[C@@H](O)CCc1ccccc1.
What is the InChIKey of (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one?
The InChIKey is JHZQBSHEIGFCSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(11(2)14)13(15)9-8-12-6-4-3-5-7-12/h3-7,13,15H,1,8-9H2,2H3/t13-/m0/s1.
What are the key properties of (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one?
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one is sourced from PubChem (CID 100977771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).