2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid

C9H12O4 — CID 14489541

IUPAC2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1CC(C(=O)O)C(C(=O)OC)C1
InChIInChI=1S/C9H12O4/c1-5-3-6(8(10)11)7(4-5)9(12)13-2/h6-7H,1,3-4H2,2H3,(H,10,11)
InChIKeyJKNYMEIEZVHEAH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds2

About 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid

2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid (PubChem CID 14489541) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
PubChem CID14489541
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1CC(C(=O)O)C(C(=O)OC)C1
InChIInChI=1S/C9H12O4/c1-5-3-6(8(10)11)7(4-5)9(12)13-2/h6-7H,1,3-4H2,2H3,(H,10,11)
InChIKeyJKNYMEIEZVHEAH-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
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 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid (CID 14489541) is 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid is C=C1CC(C(=O)O)C(C(=O)OC)C1.
What is the InChIKey of 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
The InChIKey is JKNYMEIEZVHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-6(8(10)11)7(4-5)9(12)13-2/h6-7H,1,3-4H2,2H3,(H,10,11).
What are the key properties of 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 14489541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).