2-benzylidene-3-ethylbutanedioic acid

C13H14O4 — CID 54436000

IUPAC2-benzylidene-3-ethylbutanedioic acid
SMILESCCC(C(=O)O)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O4/c1-2-10(12(14)15)11(13(16)17)8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyWKTHVTPFXFFHNW-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.27
Rot. Bonds5

About 2-benzylidene-3-ethylbutanedioic acid

2-benzylidene-3-ethylbutanedioic acid (PubChem CID 54436000) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-benzylidene-3-ethylbutanedioic acid.

Molecular Properties

Compound Name2-benzylidene-3-ethylbutanedioic acid
PubChem CID54436000
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-benzylidene-3-ethylbutanedioic acid
SMILESCCC(C(=O)O)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O4/c1-2-10(12(14)15)11(13(16)17)8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyWKTHVTPFXFFHNW-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-3-methyl-4-phenylbutanoic acid
CID 175213600
bromo 2-benzylidene-3-methylpentanoate
CID 174576332
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(2E)-2-benzylidene-3-methylbutanamide
CID 20836396
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(2E)-2-benzylidenehexanoic acid
CID 5354388
2-ethylsulfanyl-3-phenylprop-2-enoic acid
CID 57205662
(4E)-4-benzylidene-3-ethylhex-1-en-2-amine
CID 138711424
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11068707
(2E)-2-benzylideneheptanoic acid
CID 14318164
(6Z)-6-benzylidene-7-hydroxydecan-5-one
CID 11219174

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3-ethylbutanedioic acid?
The IUPAC name of 2-benzylidene-3-ethylbutanedioic acid (CID 54436000) is 2-benzylidene-3-ethylbutanedioic acid.
What is the SMILES notation for 2-benzylidene-3-ethylbutanedioic acid?
The canonical SMILES for 2-benzylidene-3-ethylbutanedioic acid is CCC(C(=O)O)C(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylidene-3-ethylbutanedioic acid?
The InChIKey is WKTHVTPFXFFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-10(12(14)15)11(13(16)17)8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-benzylidene-3-ethylbutanedioic acid?
2-benzylidene-3-ethylbutanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-ethylbutanedioic acid is sourced from PubChem (CID 54436000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).