bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid

C10H12O4 — CID 13419746

IUPACbicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)CC2
InChIInChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)
InChIKeyNVFCXZIKWMCQAG-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.13
Rot. Bonds2

About bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid

bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid (PubChem CID 13419746) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
PubChem CID13419746
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namebicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)CC2
InChIInChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)
InChIKeyNVFCXZIKWMCQAG-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,6S)-6-hydroxybicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 130847459
(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 131846039
methyl (1R,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21239525
bicyclo[2.2.1]hept-2-ene-1-carboxylic acid;trimethylsilane
CID 173193263
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
7-methylbicyclo[2.2.1]hept-2-ene-1,4-dicarboxylic acid
CID 139638376
1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 71082970
cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
CID 123838414
methyl 6-acetyloxybicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 539335
1,4-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 123591543
1-aminocyclopentane-1,2-dicarboxylic acid;azane
CID 54610731
1-(1-methyl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 45085861

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
The IUPAC name of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid (CID 13419746) is bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid.
What is the SMILES notation for bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
The canonical SMILES for bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid is O=C(O)C1CC2C=CC1(C(=O)O)CC2.
What is the InChIKey of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
The InChIKey is NVFCXZIKWMCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14).
What are the key properties of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 13419746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).