3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid

C10H12O4 — CID 18402801

IUPAC3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid
SMILESCC1=C(C(=O)O)C2(C(=O)O)CCC1C2
InChIInChI=1S/C10H12O4/c1-5-6-2-3-10(4-6,9(13)14)7(5)8(11)12/h6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyREINNCQGZXZBPU-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.27
Rot. Bonds2

About 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid

3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid (PubChem CID 18402801) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid
PubChem CID18402801
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid
SMILESCC1=C(C(=O)O)C2(C(=O)O)CCC1C2
InChIInChI=1S/C10H12O4/c1-5-6-2-3-10(4-6,9(13)14)7(5)8(11)12/h6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyREINNCQGZXZBPU-UHFFFAOYSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid?
The IUPAC name of 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid (CID 18402801) is 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid is CC1=C(C(=O)O)C2(C(=O)O)CCC1C2.
What is the InChIKey of 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid?
The InChIKey is REINNCQGZXZBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-6-2-3-10(4-6,9(13)14)7(5)8(11)12/h6H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid?
3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbicyclo[2.2.1]hept-2-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 18402801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).