(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid

C13H12O4 — CID 173186075

IUPAC(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
SMILESCC(=Cc1ccc2c(c1)OCO2)/C=C/C(=O)O
InChIInChI=1S/C13H12O4/c1-9(2-5-13(14)15)6-10-3-4-11-12(7-10)17-8-16-11/h2-7H,8H2,1H3,(H,14,15)/b5-2+,9-6?
InChIKeyPFLXFEQFSIDHSF-JBWUIUDUSA-N
MW232.23 g/mol
LogP2.46
Rot. Bonds3

About (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid

(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid (PubChem CID 173186075) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
PubChem CID173186075
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
SMILESCC(=Cc1ccc2c(c1)OCO2)/C=C/C(=O)O
InChIInChI=1S/C13H12O4/c1-9(2-5-13(14)15)6-10-3-4-11-12(7-10)17-8-16-11/h2-7H,8H2,1H3,(H,14,15)/b5-2+,9-6?
InChIKeyPFLXFEQFSIDHSF-JBWUIUDUSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 11956725
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid (CID 173186075) is (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid is CC(=Cc1ccc2c(c1)OCO2)/C=C/C(=O)O.
What is the InChIKey of (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid?
The InChIKey is PFLXFEQFSIDHSF-JBWUIUDUSA-N. The full InChI is InChI=1S/C13H12O4/c1-9(2-5-13(14)15)6-10-3-4-11-12(7-10)17-8-16-11/h2-7H,8H2,1H3,(H,14,15)/b5-2+,9-6?.
What are the key properties of (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid?
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 173186075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).