1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid

C8H10O4 — CID 141135170

IUPAC1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CCC1
InChIInChI=1S/C8H10O4/c1-12-7(11)8(6(9)10)4-2-3-5-8/h2,4H,3,5H2,1H3,(H,9,10)
InChIKeyXVCOEGAAGWHBBR-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.58
Rot. Bonds2

About 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid

1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid (PubChem CID 141135170) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid
PubChem CID141135170
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CCC1
InChIInChI=1S/C8H10O4/c1-12-7(11)8(6(9)10)4-2-3-5-8/h2,4H,3,5H2,1H3,(H,9,10)
InChIKeyXVCOEGAAGWHBBR-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methoxycarbonylcyclopent-2-ene-1-carboxylic 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 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid (CID 141135170) is 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid is COC(=O)C1(C(=O)O)C=CCC1.
What is the InChIKey of 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is XVCOEGAAGWHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7(11)8(6(9)10)4-2-3-5-8/h2,4H,3,5H2,1H3,(H,9,10).
What are the key properties of 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 141135170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).