2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid

C13H12O4 — CID 167837079

IUPAC2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COc1cccc2c1C(=O)CC2)C(=O)O
InChIInChI=1S/C13H12O4/c1-8(13(15)16)7-17-11-4-2-3-9-5-6-10(14)12(9)11/h2-4H,1,5-7H2,(H,15,16)
InChIKeyVDANCJSTMMWPFT-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.84
Rot. Bonds4

About 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid

2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid (PubChem CID 167837079) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid
PubChem CID167837079
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COc1cccc2c1C(=O)CC2)C(=O)O
InChIInChI=1S/C13H12O4/c1-8(13(15)16)7-17-11-4-2-3-9-5-6-10(14)12(9)11/h2-4H,1,5-7H2,(H,15,16)
InChIKeyVDANCJSTMMWPFT-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid (CID 167837079) is 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid is C=C(COc1cccc2c1C(=O)CC2)C(=O)O.
What is the InChIKey of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
The InChIKey is VDANCJSTMMWPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8(13(15)16)7-17-11-4-2-3-9-5-6-10(14)12(9)11/h2-4H,1,5-7H2,(H,15,16).
What are the key properties of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid is sourced from PubChem (CID 167837079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).