bicyclo[3.1.1]heptane-1,5-dicarboxylic acid

C9H12O4 — CID 12617793

IUPACbicyclo[3.1.1]heptane-1,5-dicarboxylic acid
SMILESO=C(O)C12CCCC(C(=O)O)(C1)C2
InChIInChI=1S/C9H12O4/c10-6(11)8-2-1-3-9(4-8,5-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)
InChIKeyIBPVKFGWWIKOBR-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds2

About bicyclo[3.1.1]heptane-1,5-dicarboxylic acid

bicyclo[3.1.1]heptane-1,5-dicarboxylic acid (PubChem CID 12617793) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is bicyclo[3.1.1]heptane-1,5-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]heptane-1,5-dicarboxylic acid
PubChem CID12617793
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namebicyclo[3.1.1]heptane-1,5-dicarboxylic acid
SMILESO=C(O)C12CCCC(C(=O)O)(C1)C2
InChIInChI=1S/C9H12O4/c10-6(11)8-2-1-3-9(4-8,5-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)
InChIKeyIBPVKFGWWIKOBR-UHFFFAOYSA-N
XLogP1.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze bicyclo[3.1.1]heptane-1,5-dicarboxylic 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 bicyclo[3.1.1]heptane-1,5-dicarboxylic acid?
The IUPAC name of bicyclo[3.1.1]heptane-1,5-dicarboxylic acid (CID 12617793) is bicyclo[3.1.1]heptane-1,5-dicarboxylic acid.
What is the SMILES notation for bicyclo[3.1.1]heptane-1,5-dicarboxylic acid?
The canonical SMILES for bicyclo[3.1.1]heptane-1,5-dicarboxylic acid is O=C(O)C12CCCC(C(=O)O)(C1)C2.
What is the InChIKey of bicyclo[3.1.1]heptane-1,5-dicarboxylic acid?
The InChIKey is IBPVKFGWWIKOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-6(11)8-2-1-3-9(4-8,5-8)7(12)13/h1-5H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[3.1.1]heptane-1,5-dicarboxylic acid?
bicyclo[3.1.1]heptane-1,5-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]heptane-1,5-dicarboxylic acid is sourced from PubChem (CID 12617793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).