bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid

C9H10O4 — CID 82254106

IUPACbicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C2CC=CCC21
InChIInChI=1S/C9H10O4/c10-7(11)9(8(12)13)5-3-1-2-4-6(5)9/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
InChIKeyIXRLVUOFVHZEJB-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.74
Rot. Bonds2

About bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid

bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid (PubChem CID 82254106) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid
PubChem CID82254106
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namebicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C2CC=CCC21
InChIInChI=1S/C9H10O4/c10-7(11)9(8(12)13)5-3-1-2-4-6(5)9/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
InChIKeyIXRLVUOFVHZEJB-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
tricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid
CID 90074838
di(cyclopent-3-en-1-yl)methanone
CID 172856015
(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
CID 70124852
2-cyclopent-3-en-1-yl-2,2-difluoroacetic acid
CID 54142139
1-cyclopropylcyclopent-3-ene-1-carboxylic acid
CID 155943484
(1S,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
CID 7015734
bicyclo[4.3.1]dec-3-ene-8-carboxylic acid
CID 123500272
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
CID 81163476
tricyclo[2.2.0.02,6]hexane-1-carboxylic acid
CID 55302516
tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
CID 12857931

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid?
The IUPAC name of bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid (CID 82254106) is bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid.
What is the SMILES notation for bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid?
The canonical SMILES for bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid is O=C(O)C1(C(=O)O)C2CC=CCC21.
What is the InChIKey of bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid?
The InChIKey is IXRLVUOFVHZEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7(11)9(8(12)13)5-3-1-2-4-6(5)9/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid?
bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid is sourced from PubChem (CID 82254106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).