4-cyclohexylbutanoate;oxalic acid

C12H19O6- — CID 91198160

IUPAC4-cyclohexylbutanoate;oxalic acid
SMILESO=C(O)C(=O)O.O=C([O-])CCCC1CCCCC1
InChIInChI=1S/C10H18O2.C2H2O4/c11-10(12)8-4-7-9-5-2-1-3-6-9;3-1(4)2(5)6/h9H,1-8H2,(H,11,12);(H,3,4)(H,5,6)/p-1
InChIKeyCMFQOGJDWJVFOG-UHFFFAOYSA-M
MW259.28 g/mol
LogP0.64
Rot. Bonds4

About 4-cyclohexylbutanoate;oxalic acid

4-cyclohexylbutanoate;oxalic acid (PubChem CID 91198160) has the molecular formula C12H19O6- and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-cyclohexylbutanoate;oxalic acid.

Molecular Properties

Compound Name4-cyclohexylbutanoate;oxalic acid
PubChem CID91198160
Molecular FormulaC12H19O6-
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name4-cyclohexylbutanoate;oxalic acid
SMILESO=C(O)C(=O)O.O=C([O-])CCCC1CCCCC1
InChIInChI=1S/C10H18O2.C2H2O4/c11-10(12)8-4-7-9-5-2-1-3-6-9;3-1(4)2(5)6/h9H,1-8H2,(H,11,12);(H,3,4)(H,5,6)/p-1
InChIKeyCMFQOGJDWJVFOG-UHFFFAOYSA-M
XLogP0.64
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexylbutanoate;lead(2+)
CID 21118991
bis(4-cyclohexylbutanoate);iron(2+)
CID 22104083
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
sodium 5-cyclohexylpentanoate
CID 101013497
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
sodium 3-cyclopentylpropanoate
CID 162201470
19-cyclohexylnonadecanoic acid
CID 71352938
7-cyclohexylheptanoic acid
CID 71560336
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutanoate;oxalic acid?
The IUPAC name of 4-cyclohexylbutanoate;oxalic acid (CID 91198160) is 4-cyclohexylbutanoate;oxalic acid.
What is the SMILES notation for 4-cyclohexylbutanoate;oxalic acid?
The canonical SMILES for 4-cyclohexylbutanoate;oxalic acid is O=C(O)C(=O)O.O=C([O-])CCCC1CCCCC1.
What is the InChIKey of 4-cyclohexylbutanoate;oxalic acid?
The InChIKey is CMFQOGJDWJVFOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O2.C2H2O4/c11-10(12)8-4-7-9-5-2-1-3-6-9;3-1(4)2(5)6/h9H,1-8H2,(H,11,12);(H,3,4)(H,5,6)/p-1.
What are the key properties of 4-cyclohexylbutanoate;oxalic acid?
4-cyclohexylbutanoate;oxalic acid has a molecular weight of 259.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutanoate;oxalic acid is sourced from PubChem (CID 91198160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).