1-cyclohexylpropane-1,1-diol

C9H18O2 — CID 67461264

IUPAC1-cyclohexylpropane-1,1-diol
SMILESCCC(O)(O)C1CCCCC1
InChIInChI=1S/C9H18O2/c1-2-9(10,11)8-6-4-3-5-7-8/h8,10-11H,2-7H2,1H3
InChIKeySDJDRYUYCJJQBA-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.66
Rot. Bonds2

About 1-cyclohexylpropane-1,1-diol

1-cyclohexylpropane-1,1-diol (PubChem CID 67461264) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-cyclohexylpropane-1,1-diol.

Molecular Properties

Compound Name1-cyclohexylpropane-1,1-diol
PubChem CID67461264
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-cyclohexylpropane-1,1-diol
SMILESCCC(O)(O)C1CCCCC1
InChIInChI=1S/C9H18O2/c1-2-9(10,11)8-6-4-3-5-7-8/h8,10-11H,2-7H2,1H3
InChIKeySDJDRYUYCJJQBA-UHFFFAOYSA-N
XLogP1.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.66
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-cyclohexylpropane-1,1-diol?
The IUPAC name of 1-cyclohexylpropane-1,1-diol (CID 67461264) is 1-cyclohexylpropane-1,1-diol.
What is the SMILES notation for 1-cyclohexylpropane-1,1-diol?
The canonical SMILES for 1-cyclohexylpropane-1,1-diol is CCC(O)(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylpropane-1,1-diol?
The InChIKey is SDJDRYUYCJJQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-9(10,11)8-6-4-3-5-7-8/h8,10-11H,2-7H2,1H3.
What are the key properties of 1-cyclohexylpropane-1,1-diol?
1-cyclohexylpropane-1,1-diol has a molecular weight of 158.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpropane-1,1-diol is sourced from PubChem (CID 67461264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).