cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol

C16H32O6 — CID 67028840

IUPACcyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
SMILESC1CCCCC1.CO.CO.O=C(O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C8H12O4.C6H12.2CH4O/c9-6(10)8(7(11)12)4-2-1-3-5-8;1-2-4-6-5-3-1;2*1-2/h1-5H2,(H,9,10)(H,11,12);1-6H2;2*2H,1H3
InChIKeyGGDUBESKUGOMPJ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.66
Rot. Bonds2

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

cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol (PubChem CID 67028840) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol.

Molecular Properties

Compound Namecyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
PubChem CID67028840
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Namecyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
SMILESC1CCCCC1.CO.CO.O=C(O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C8H12O4.C6H12.2CH4O/c9-6(10)8(7(11)12)4-2-1-3-5-8;1-2-4-6-5-3-1;2*1-2/h1-5H2,(H,9,10)(H,11,12);1-6H2;2*2H,1H3
InChIKeyGGDUBESKUGOMPJ-UHFFFAOYSA-N
XLogP2.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.66
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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Related Compounds

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CID 69418768
CID 69418768
1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
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CID 161480417
cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol?
The IUPAC name of cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol (CID 67028840) is cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol.
What is the SMILES notation for cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol?
The canonical SMILES for cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol is C1CCCCC1.CO.CO.O=C(O)C1(C(=O)O)CCCCC1.
What is the InChIKey of cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol?
The InChIKey is GGDUBESKUGOMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H12.2CH4O/c9-6(10)8(7(11)12)4-2-1-3-5-8;1-2-4-6-5-3-1;2*1-2/h1-5H2,(H,9,10)(H,11,12);1-6H2;2*2H,1H3.
What are the key properties of cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol?
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol has a molecular weight of 320.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol is sourced from PubChem (CID 67028840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).