cyclohexane-1,1-diol;methanol

C8H20O4 — CID 159463727

IUPACcyclohexane-1,1-diol;methanol
SMILESCO.CO.OC1(O)CCCCC1
InChIInChI=1S/C6H12O2.2CH4O/c7-6(8)4-2-1-3-5-6;2*1-2/h7-8H,1-5H2;2*2H,1H3
InChIKeyLUXKHWIGUMJVIU-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.15
Rot. Bonds

About cyclohexane-1,1-diol;methanol

cyclohexane-1,1-diol;methanol (PubChem CID 159463727) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is cyclohexane-1,1-diol;methanol.

Molecular Properties

Compound Namecyclohexane-1,1-diol;methanol
PubChem CID159463727
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Namecyclohexane-1,1-diol;methanol
SMILESCO.CO.OC1(O)CCCCC1
InChIInChI=1S/C6H12O2.2CH4O/c7-6(8)4-2-1-3-5-6;2*1-2/h7-8H,1-5H2;2*2H,1H3
InChIKeyLUXKHWIGUMJVIU-UHFFFAOYSA-N
XLogP-0.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,1-diol;methanol?
The IUPAC name of cyclohexane-1,1-diol;methanol (CID 159463727) is cyclohexane-1,1-diol;methanol.
What is the SMILES notation for cyclohexane-1,1-diol;methanol?
The canonical SMILES for cyclohexane-1,1-diol;methanol is CO.CO.OC1(O)CCCCC1.
What is the InChIKey of cyclohexane-1,1-diol;methanol?
The InChIKey is LUXKHWIGUMJVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.2CH4O/c7-6(8)4-2-1-3-5-6;2*1-2/h7-8H,1-5H2;2*2H,1H3.
What are the key properties of cyclohexane-1,1-diol;methanol?
cyclohexane-1,1-diol;methanol has a molecular weight of 180.24 g/mol, XLogP of -0.15, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1-diol;methanol is sourced from PubChem (CID 159463727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).