(E)-1-phenylhex-3-ene-1,5-dione

C12H12O2 — CID 15568424

IUPAC(E)-1-phenylhex-3-ene-1,5-dione
SMILESCC(=O)/C=C/CC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-10(13)6-5-9-12(14)11-7-3-2-4-8-11/h2-8H,9H2,1H3/b6-5+
InChIKeyDFXFHTQYDFFJDE-AATRIKPKSA-N
MW188.23 g/mol
LogP2.40
Rot. Bonds4

About (E)-1-phenylhex-3-ene-1,5-dione

(E)-1-phenylhex-3-ene-1,5-dione (PubChem CID 15568424) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (E)-1-phenylhex-3-ene-1,5-dione.

Molecular Properties

Compound Name(E)-1-phenylhex-3-ene-1,5-dione
PubChem CID15568424
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(E)-1-phenylhex-3-ene-1,5-dione
SMILESCC(=O)/C=C/CC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-10(13)6-5-9-12(14)11-7-3-2-4-8-11/h2-8H,9H2,1H3/b6-5+
InChIKeyDFXFHTQYDFFJDE-AATRIKPKSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
(E)-1-(4-acetylphenyl)-4-phenylbut-3-en-1-one
CID 46928519
(E)-4-(methylamino)-1-phenylpent-3-en-1-one
CID 121007705
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
(Z)-5-oxohex-3-enoic acid
CID 14088633
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
(E)-but-2-enedioic acid;1-phenylpropan-1-one
CID 172758330
5-phenylsulfanylpent-3-en-2-one
CID 57042164

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenylhex-3-ene-1,5-dione?
The IUPAC name of (E)-1-phenylhex-3-ene-1,5-dione (CID 15568424) is (E)-1-phenylhex-3-ene-1,5-dione.
What is the SMILES notation for (E)-1-phenylhex-3-ene-1,5-dione?
The canonical SMILES for (E)-1-phenylhex-3-ene-1,5-dione is CC(=O)/C=C/CC(=O)c1ccccc1.
What is the InChIKey of (E)-1-phenylhex-3-ene-1,5-dione?
The InChIKey is DFXFHTQYDFFJDE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12O2/c1-10(13)6-5-9-12(14)11-7-3-2-4-8-11/h2-8H,9H2,1H3/b6-5+.
What are the key properties of (E)-1-phenylhex-3-ene-1,5-dione?
(E)-1-phenylhex-3-ene-1,5-dione has a molecular weight of 188.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenylhex-3-ene-1,5-dione is sourced from PubChem (CID 15568424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).