1-cyclohexylethane-1,1-diol

C8H16O2 — CID 18458481

IUPAC1-cyclohexylethane-1,1-diol
SMILESCC(O)(O)C1CCCCC1
InChIInChI=1S/C8H16O2/c1-8(9,10)7-5-3-2-4-6-7/h7,9-10H,2-6H2,1H3
InChIKeyQJKIITBRYMOXOR-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.27
Rot. Bonds1

About 1-cyclohexylethane-1,1-diol

1-cyclohexylethane-1,1-diol (PubChem CID 18458481) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1-cyclohexylethane-1,1-diol.

Molecular Properties

Compound Name1-cyclohexylethane-1,1-diol
PubChem CID18458481
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1-cyclohexylethane-1,1-diol
SMILESCC(O)(O)C1CCCCC1
InChIInChI=1S/C8H16O2/c1-8(9,10)7-5-3-2-4-6-7/h7,9-10H,2-6H2,1H3
InChIKeyQJKIITBRYMOXOR-UHFFFAOYSA-N
XLogP1.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-cyclohexylethane-1,1-diol?
The IUPAC name of 1-cyclohexylethane-1,1-diol (CID 18458481) is 1-cyclohexylethane-1,1-diol.
What is the SMILES notation for 1-cyclohexylethane-1,1-diol?
The canonical SMILES for 1-cyclohexylethane-1,1-diol is CC(O)(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethane-1,1-diol?
The InChIKey is QJKIITBRYMOXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-8(9,10)7-5-3-2-4-6-7/h7,9-10H,2-6H2,1H3.
What are the key properties of 1-cyclohexylethane-1,1-diol?
1-cyclohexylethane-1,1-diol has a molecular weight of 144.21 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethane-1,1-diol is sourced from PubChem (CID 18458481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).