(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one

C12H12O2 — CID 100973348

IUPAC(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one
SMILESC=C/C=C/[C@H](O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h2-9,11,13H,1H2/b9-3+/t11-/m0/s1
InChIKeyYOJDVAHGPKOKGW-BWLWAFFFSA-N
MW188.23 g/mol
LogP1.97
Rot. Bonds4

About (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one

(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one (PubChem CID 100973348) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one.

Molecular Properties

Compound Name(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one
PubChem CID100973348
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one
SMILESC=C/C=C/[C@H](O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h2-9,11,13H,1H2/b9-3+/t11-/m0/s1
InChIKeyYOJDVAHGPKOKGW-BWLWAFFFSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
2-hydroxy-1,2-diphenylethanone;prop-2-enoic acid
CID 57368066
(2R)-2-hydroxy-3,3-dimethyl-1-phenylpent-4-en-1-one
CID 134993286
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
CID 66852156
(2S,3R)-2-hydroxy-1,3-diphenylpent-4-en-1-one
CID 134968055
buta-1,3-dienyl benzenecarboperoxoate
CID 174974294
(E,2S)-2-methyl-1-phenylpent-3-en-1-one
CID 129364114
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
CID 87421077
buta-1,3-dienyl(triphenyl)phosphanium
CID 2752732
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one?
The IUPAC name of (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one (CID 100973348) is (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one.
What is the SMILES notation for (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one?
The canonical SMILES for (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one is C=C/C=C/[C@H](O)C(=O)c1ccccc1.
What is the InChIKey of (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one?
The InChIKey is YOJDVAHGPKOKGW-BWLWAFFFSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h2-9,11,13H,1H2/b9-3+/t11-/m0/s1.
What are the key properties of (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one?
(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one is sourced from PubChem (CID 100973348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).