3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol

C13H20O7 — CID 174541979

IUPAC3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol
SMILESCC1=CCCC(C(=O)O)C1C(=O)O.OC1CCC(O)O1
InChIInChI=1S/C9H12O4.C4H8O3/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;5-3-1-2-4(6)7-3/h3,6-7H,2,4H2,1H3,(H,10,11)(H,12,13);3-6H,1-2H2
InChIKeyKSDBKENBUUIHFD-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.56
Rot. Bonds2

About 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol

3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol (PubChem CID 174541979) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol.

Molecular Properties

Compound Name3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol
PubChem CID174541979
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol
SMILESCC1=CCCC(C(=O)O)C1C(=O)O.OC1CCC(O)O1
InChIInChI=1S/C9H12O4.C4H8O3/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;5-3-1-2-4(6)7-3/h3,6-7H,2,4H2,1H3,(H,10,11)(H,12,13);3-6H,1-2H2
InChIKeyKSDBKENBUUIHFD-UHFFFAOYSA-N
XLogP0.56
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol?
The IUPAC name of 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol (CID 174541979) is 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol.
What is the SMILES notation for 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol?
The canonical SMILES for 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol is CC1=CCCC(C(=O)O)C1C(=O)O.OC1CCC(O)O1.
What is the InChIKey of 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol?
The InChIKey is KSDBKENBUUIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C4H8O3/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;5-3-1-2-4(6)7-3/h3,6-7H,2,4H2,1H3,(H,10,11)(H,12,13);3-6H,1-2H2.
What are the key properties of 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol?
3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol has a molecular weight of 288.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol is sourced from PubChem (CID 174541979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).