(4S)-4-hydroxy-6-phenylhex-5-yn-2-one

C12H12O2 — CID 130635679

IUPAC(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
SMILESCC(=O)C[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C12H12O2/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9H2,1H3/t12-/m1/s1
InChIKeyLWLZWPAMYNOANU-GFCCVEGCSA-N
MW188.23 g/mol
LogP1.38
Rot. Bonds2

About (4S)-4-hydroxy-6-phenylhex-5-yn-2-one

(4S)-4-hydroxy-6-phenylhex-5-yn-2-one (PubChem CID 130635679) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (4S)-4-hydroxy-6-phenylhex-5-yn-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
PubChem CID130635679
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
SMILESCC(=O)C[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C12H12O2/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9H2,1H3/t12-/m1/s1
InChIKeyLWLZWPAMYNOANU-GFCCVEGCSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
3-amino-5-phenylpent-4-ynoic acid
CID 22602696
(3S)-1,5-diphenylpent-1-yn-3-ol
CID 54756336
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-6-phenylhex-5-yn-2-one?
The IUPAC name of (4S)-4-hydroxy-6-phenylhex-5-yn-2-one (CID 130635679) is (4S)-4-hydroxy-6-phenylhex-5-yn-2-one.
What is the SMILES notation for (4S)-4-hydroxy-6-phenylhex-5-yn-2-one?
The canonical SMILES for (4S)-4-hydroxy-6-phenylhex-5-yn-2-one is CC(=O)C[C@H](O)C#Cc1ccccc1.
What is the InChIKey of (4S)-4-hydroxy-6-phenylhex-5-yn-2-one?
The InChIKey is LWLZWPAMYNOANU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12O2/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9H2,1H3/t12-/m1/s1.
What are the key properties of (4S)-4-hydroxy-6-phenylhex-5-yn-2-one?
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one has a molecular weight of 188.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-6-phenylhex-5-yn-2-one is sourced from PubChem (CID 130635679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).