bicyclo[3.1.1]heptane-3,3-dicarboxylic acid

C9H12O4 — CID 71366048

IUPACbicyclo[3.1.1]heptane-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC2CC(C2)C1
InChIInChI=1S/C9H12O4/c10-7(11)9(8(12)13)3-5-1-6(2-5)4-9/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyNGXQMCXOIGSTNL-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.96
Rot. Bonds2

About bicyclo[3.1.1]heptane-3,3-dicarboxylic acid

bicyclo[3.1.1]heptane-3,3-dicarboxylic acid (PubChem CID 71366048) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is bicyclo[3.1.1]heptane-3,3-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]heptane-3,3-dicarboxylic acid
PubChem CID71366048
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namebicyclo[3.1.1]heptane-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC2CC(C2)C1
InChIInChI=1S/C9H12O4/c10-7(11)9(8(12)13)3-5-1-6(2-5)4-9/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyNGXQMCXOIGSTNL-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]heptane-3,3-dicarboxylic acid?
The IUPAC name of bicyclo[3.1.1]heptane-3,3-dicarboxylic acid (CID 71366048) is bicyclo[3.1.1]heptane-3,3-dicarboxylic acid.
What is the SMILES notation for bicyclo[3.1.1]heptane-3,3-dicarboxylic acid?
The canonical SMILES for bicyclo[3.1.1]heptane-3,3-dicarboxylic acid is O=C(O)C1(C(=O)O)CC2CC(C2)C1.
What is the InChIKey of bicyclo[3.1.1]heptane-3,3-dicarboxylic acid?
The InChIKey is NGXQMCXOIGSTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7(11)9(8(12)13)3-5-1-6(2-5)4-9/h5-6H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[3.1.1]heptane-3,3-dicarboxylic acid?
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.96, 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-3,3-dicarboxylic acid is sourced from PubChem (CID 71366048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).