7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H14O4 — CID 556633

IUPAC7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC1(OC)C2C=CC1C(C(=O)O)C2
InChIInChI=1S/C10H14O4/c1-13-10(14-2)6-3-4-8(10)7(5-6)9(11)12/h3-4,6-8H,5H2,1-2H3,(H,11,12)
InChIKeyGTKWCZHMBKYOLP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds3

About 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid

7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 556633) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID556633
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC1(OC)C2C=CC1C(C(=O)O)C2
InChIInChI=1S/C10H14O4/c1-13-10(14-2)6-3-4-8(10)7(5-6)9(11)12/h3-4,6-8H,5H2,1-2H3,(H,11,12)
InChIKeyGTKWCZHMBKYOLP-UHFFFAOYSA-N
XLogP0.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-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 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 556633) is 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC1(OC)C2C=CC1C(C(=O)O)C2.
What is the InChIKey of 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GTKWCZHMBKYOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-10(14-2)6-3-4-8(10)7(5-6)9(11)12/h3-4,6-8H,5H2,1-2H3,(H,11,12).
What are the key properties of 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 556633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).