cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid

C16H22O8 — CID 67203906

IUPACcyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CCCC1C(=O)O.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C8H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12);1,3,5-6H,2,4H2,(H,9,10)(H,11,12)
InChIKeyHIIWTLMXOKYFEM-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.70
Rot. Bonds4

About cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid

cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 67203906) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID67203906
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namecyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CCCC1C(=O)O.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C8H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12);1,3,5-6H,2,4H2,(H,9,10)(H,11,12)
InChIKeyHIIWTLMXOKYFEM-UHFFFAOYSA-N
XLogP1.70
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid (CID 67203906) is cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid is O=C(O)C1C=CCCC1C(=O)O.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is HIIWTLMXOKYFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C8H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12);1,3,5-6H,2,4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid?
cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 67203906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).