cyclohex-3-ene-1,2-dicarboxylic acid;formic acid

C9H12O6 — CID 157447073

IUPACcyclohex-3-ene-1,2-dicarboxylic acid;formic acid
SMILESO=C(O)C1C=CCCC1C(=O)O.O=CO
InChIInChI=1S/C8H10O4.CH2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1H,(H,2,3)
InChIKeyBSIRMTHNFYIUHI-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.44
Rot. Bonds2

About cyclohex-3-ene-1,2-dicarboxylic acid;formic acid

cyclohex-3-ene-1,2-dicarboxylic acid;formic acid (PubChem CID 157447073) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is cyclohex-3-ene-1,2-dicarboxylic acid;formic acid.

Molecular Properties

Compound Namecyclohex-3-ene-1,2-dicarboxylic acid;formic acid
PubChem CID157447073
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namecyclohex-3-ene-1,2-dicarboxylic acid;formic acid
SMILESO=C(O)C1C=CCCC1C(=O)O.O=CO
InChIInChI=1S/C8H10O4.CH2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1H,(H,2,3)
InChIKeyBSIRMTHNFYIUHI-UHFFFAOYSA-N
XLogP0.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 158982455
CID 158982455
cyclohex-3-ene-1,2-dicarboxylic acid;methane
CID 174553928
cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
CID 67203906
benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid
CID 174588900
(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
CID 45084870
2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 139774993
6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139938281
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
2-(2-methoxypent-3-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 152655478
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
(1S,6R)-6-phenylcyclohex-2-ene-1-carboxylic acid
CID 14068816

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-ene-1,2-dicarboxylic acid;formic acid?
The IUPAC name of cyclohex-3-ene-1,2-dicarboxylic acid;formic acid (CID 157447073) is cyclohex-3-ene-1,2-dicarboxylic acid;formic acid.
What is the SMILES notation for cyclohex-3-ene-1,2-dicarboxylic acid;formic acid?
The canonical SMILES for cyclohex-3-ene-1,2-dicarboxylic acid;formic acid is O=C(O)C1C=CCCC1C(=O)O.O=CO.
What is the InChIKey of cyclohex-3-ene-1,2-dicarboxylic acid;formic acid?
The InChIKey is BSIRMTHNFYIUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.CH2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1H,(H,2,3).
What are the key properties of cyclohex-3-ene-1,2-dicarboxylic acid;formic acid?
cyclohex-3-ene-1,2-dicarboxylic acid;formic acid has a molecular weight of 216.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-ene-1,2-dicarboxylic acid;formic acid is sourced from PubChem (CID 157447073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).