3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid

C9H12O2 — CID 13478997

IUPAC3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)C2CCC1C2
InChIInChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyWIHSCQWPBKYSIN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds1

About 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid

3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 13478997) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID13478997
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)C2CCC1C2
InChIInChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyWIHSCQWPBKYSIN-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 13478997) is 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid is CC1=C(C(=O)O)C2CCC1C2.
What is the InChIKey of 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is WIHSCQWPBKYSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h6-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 13478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).