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

C8H10O4 — CID 85290651

IUPAC4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid
SMILESCOC(=O)C1C=CC(C(=O)O)C1
InChIInChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(4-6)7(9)10/h2-3,5-6H,4H2,1H3,(H,9,10)
InChIKeyAKGFEMLINHWIRY-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.44
Rot. Bonds2

About 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid

4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid (PubChem CID 85290651) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid
PubChem CID85290651
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid
SMILESCOC(=O)C1C=CC(C(=O)O)C1
InChIInChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(4-6)7(9)10/h2-3,5-6H,4H2,1H3,(H,9,10)
InChIKeyAKGFEMLINHWIRY-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid (CID 85290651) is 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid is COC(=O)C1C=CC(C(=O)O)C1.
What is the InChIKey of 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is AKGFEMLINHWIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(4-6)7(9)10/h2-3,5-6H,4H2,1H3,(H,9,10).
What are the key properties of 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid?
4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 85290651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).