cyclohexane-1,1-dicarboxylic acid

C16H24O8 — CID 70539849

IUPACcyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.O=C(O)C1(C(=O)O)CCCCC1
InChIInChI=1S/2C8H12O4/c2*9-6(10)8(7(11)12)4-2-1-3-5-8/h2*1-5H2,(H,9,10)(H,11,12)
InChIKeyRORHIOQXRMMFOP-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.21
Rot. Bonds4

About cyclohexane-1,1-dicarboxylic acid

cyclohexane-1,1-dicarboxylic acid (PubChem CID 70539849) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexane-1,1-dicarboxylic acid
PubChem CID70539849
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namecyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.O=C(O)C1(C(=O)O)CCCCC1
InChIInChI=1S/2C8H12O4/c2*9-6(10)8(7(11)12)4-2-1-3-5-8/h2*1-5H2,(H,9,10)(H,11,12)
InChIKeyRORHIOQXRMMFOP-UHFFFAOYSA-N
XLogP2.21
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of cyclohexane-1,1-dicarboxylic acid (CID 70539849) is cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for cyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCCCC1.O=C(O)C1(C(=O)O)CCCCC1.
What is the InChIKey of cyclohexane-1,1-dicarboxylic acid?
The InChIKey is RORHIOQXRMMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12O4/c2*9-6(10)8(7(11)12)4-2-1-3-5-8/h2*1-5H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,1-dicarboxylic acid?
cyclohexane-1,1-dicarboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 70539849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).