5-prop-2-enylbenzene-1,3-dicarboxylic acid

C11H10O4 — CID 22022689

IUPAC5-prop-2-enylbenzene-1,3-dicarboxylic acid
SMILESC=CCc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H10O4/c1-2-3-7-4-8(10(12)13)6-9(5-7)11(14)15/h2,4-6H,1,3H2,(H,12,13)(H,14,15)
InChIKeyAKKGEAWNCWLGMB-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.81
Rot. Bonds4

About 5-prop-2-enylbenzene-1,3-dicarboxylic acid

5-prop-2-enylbenzene-1,3-dicarboxylic acid (PubChem CID 22022689) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 5-prop-2-enylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-prop-2-enylbenzene-1,3-dicarboxylic acid
PubChem CID22022689
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name5-prop-2-enylbenzene-1,3-dicarboxylic acid
SMILESC=CCc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H10O4/c1-2-3-7-4-8(10(12)13)6-9(5-7)11(14)15/h2,4-6H,1,3H2,(H,12,13)(H,14,15)
InChIKeyAKKGEAWNCWLGMB-UHFFFAOYSA-N
XLogP1.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-prop-2-enylbenzene-1,3-dicarboxylic 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

Benzoic Acid
CID 243
Phthalic Acid
CID 1017
Terephthalic Acid
CID 7489
Isophthalic Acid
CID 8496
P-Toluic Acid
CID 7470
Dimethyl isophthalate
CID 15088
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
4-Isopropylbenzoic Acid
CID 10820
p-(Chloromercuri)benzoic acid
CID 1730
4-Iodobenzoic acid
CID 12085
3-(Trifluoromethyl)benzoic acid
CID 9963

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-prop-2-enylbenzene-1,3-dicarboxylic acid (CID 22022689) is 5-prop-2-enylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-prop-2-enylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-prop-2-enylbenzene-1,3-dicarboxylic acid is C=CCc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-prop-2-enylbenzene-1,3-dicarboxylic acid?
The InChIKey is AKKGEAWNCWLGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-3-7-4-8(10(12)13)6-9(5-7)11(14)15/h2,4-6H,1,3H2,(H,12,13)(H,14,15).
What are the key properties of 5-prop-2-enylbenzene-1,3-dicarboxylic acid?
5-prop-2-enylbenzene-1,3-dicarboxylic acid has a molecular weight of 206.20 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22022689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).