3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C10H12O3 — CID 13265882

IUPAC3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOCC1=C(C(=O)O)C2C=CC1C2
InChIInChI=1S/C10H12O3/c1-13-5-8-6-2-3-7(4-6)9(8)10(11)12/h2-3,6-7H,4-5H2,1H3,(H,11,12)
InChIKeyKTJBMCLOXXHHMD-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.22
Rot. Bonds3

About 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 13265882) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID13265882
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOCC1=C(C(=O)O)C2C=CC1C2
InChIInChI=1S/C10H12O3/c1-13-5-8-6-2-3-7(4-6)9(8)10(11)12/h2-3,6-7H,4-5H2,1H3,(H,11,12)
InChIKeyKTJBMCLOXXHHMD-UHFFFAOYSA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 13265882) is 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is COCC1=C(C(=O)O)C2C=CC1C2.
What is the InChIKey of 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is KTJBMCLOXXHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-5-8-6-2-3-7(4-6)9(8)10(11)12/h2-3,6-7H,4-5H2,1H3,(H,11,12).
What are the key properties of 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 180.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 13265882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).