4-cyclohexylbutane-2,2-diol

C10H20O2 — CID 174757348

IUPAC4-cyclohexylbutane-2,2-diol
SMILESCC(O)(O)CCC1CCCCC1
InChIInChI=1S/C10H20O2/c1-10(11,12)8-7-9-5-3-2-4-6-9/h9,11-12H,2-8H2,1H3
InChIKeyZWHHFSJEQNLSJX-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.05
Rot. Bonds3

About 4-cyclohexylbutane-2,2-diol

4-cyclohexylbutane-2,2-diol (PubChem CID 174757348) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-cyclohexylbutane-2,2-diol.

Molecular Properties

Compound Name4-cyclohexylbutane-2,2-diol
PubChem CID174757348
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-cyclohexylbutane-2,2-diol
SMILESCC(O)(O)CCC1CCCCC1
InChIInChI=1S/C10H20O2/c1-10(11,12)8-7-9-5-3-2-4-6-9/h9,11-12H,2-8H2,1H3
InChIKeyZWHHFSJEQNLSJX-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.05
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 4-cyclohexylbutane-2,2-diol?
The IUPAC name of 4-cyclohexylbutane-2,2-diol (CID 174757348) is 4-cyclohexylbutane-2,2-diol.
What is the SMILES notation for 4-cyclohexylbutane-2,2-diol?
The canonical SMILES for 4-cyclohexylbutane-2,2-diol is CC(O)(O)CCC1CCCCC1.
What is the InChIKey of 4-cyclohexylbutane-2,2-diol?
The InChIKey is ZWHHFSJEQNLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(11,12)8-7-9-5-3-2-4-6-9/h9,11-12H,2-8H2,1H3.
What are the key properties of 4-cyclohexylbutane-2,2-diol?
4-cyclohexylbutane-2,2-diol has a molecular weight of 172.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutane-2,2-diol is sourced from PubChem (CID 174757348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).