(2E)-2-benzylidene-5-oxohexanoic acid

C13H14O3 — CID 134845903

IUPAC(2E)-2-benzylidene-5-oxohexanoic acid
SMILESCC(=O)CC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C13H14O3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16)/b12-9+
InChIKeyZVHBLOBCKGILFC-FMIVXFBMSA-N
MW218.25 g/mol
LogP2.52
Rot. Bonds5

About (2E)-2-benzylidene-5-oxohexanoic acid

(2E)-2-benzylidene-5-oxohexanoic acid (PubChem CID 134845903) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2E)-2-benzylidene-5-oxohexanoic acid.

Molecular Properties

Compound Name(2E)-2-benzylidene-5-oxohexanoic acid
PubChem CID134845903
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2E)-2-benzylidene-5-oxohexanoic acid
SMILESCC(=O)CC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C13H14O3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16)/b12-9+
InChIKeyZVHBLOBCKGILFC-FMIVXFBMSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.52
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

(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
7-phenylhept-6-en-2-one
CID 582607
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-5-oxohexanoic acid?
The IUPAC name of (2E)-2-benzylidene-5-oxohexanoic acid (CID 134845903) is (2E)-2-benzylidene-5-oxohexanoic acid.
What is the SMILES notation for (2E)-2-benzylidene-5-oxohexanoic acid?
The canonical SMILES for (2E)-2-benzylidene-5-oxohexanoic acid is CC(=O)CC/C(=C\c1ccccc1)C(=O)O.
What is the InChIKey of (2E)-2-benzylidene-5-oxohexanoic acid?
The InChIKey is ZVHBLOBCKGILFC-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16)/b12-9+.
What are the key properties of (2E)-2-benzylidene-5-oxohexanoic acid?
(2E)-2-benzylidene-5-oxohexanoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-5-oxohexanoic acid is sourced from PubChem (CID 134845903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).