cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid

C16H24O6 — CID 175916236

IUPACcyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.O=CC1(C=O)CCCCC1
InChIInChI=1S/C8H12O4.C8H12O2/c9-6(10)8(7(11)12)4-2-1-3-5-8;9-6-8(7-10)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12);6-7H,1-5H2
InChIKeyHSFACFVDJVGQAH-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.44
Rot. Bonds4

About cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid

cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid (PubChem CID 175916236) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
PubChem CID175916236
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namecyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.O=CC1(C=O)CCCCC1
InChIInChI=1S/C8H12O4.C8H12O2/c9-6(10)8(7(11)12)4-2-1-3-5-8;9-6-8(7-10)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12);6-7H,1-5H2
InChIKeyHSFACFVDJVGQAH-UHFFFAOYSA-N
XLogP2.44
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90449229
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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid (CID 175916236) is cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCCCC1.O=CC1(C=O)CCCCC1.
What is the InChIKey of cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid?
The InChIKey is HSFACFVDJVGQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C8H12O2/c9-6(10)8(7(11)12)4-2-1-3-5-8;9-6-8(7-10)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12);6-7H,1-5H2.
What are the key properties of cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid?
cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 175916236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).