3-cyclohex-3-en-1-ylpropane-1,1-diol

C9H16O2 — CID 89285958

IUPAC3-cyclohex-3-en-1-ylpropane-1,1-diol
SMILESOC(O)CCC1CC=CCC1
InChIInChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,8-11H,3-7H2
InChIKeyQALQTXGOCURNHU-UHFFFAOYSA-N
MW156.23 g/mol
LogP1.43
Rot. Bonds3

About 3-cyclohex-3-en-1-ylpropane-1,1-diol

3-cyclohex-3-en-1-ylpropane-1,1-diol (PubChem CID 89285958) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-ylpropane-1,1-diol.

Molecular Properties

Compound Name3-cyclohex-3-en-1-ylpropane-1,1-diol
PubChem CID89285958
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name3-cyclohex-3-en-1-ylpropane-1,1-diol
SMILESOC(O)CCC1CC=CCC1
InChIInChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,8-11H,3-7H2
InChIKeyQALQTXGOCURNHU-UHFFFAOYSA-N
XLogP1.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-ylpropane-1,1-diol?
The IUPAC name of 3-cyclohex-3-en-1-ylpropane-1,1-diol (CID 89285958) is 3-cyclohex-3-en-1-ylpropane-1,1-diol.
What is the SMILES notation for 3-cyclohex-3-en-1-ylpropane-1,1-diol?
The canonical SMILES for 3-cyclohex-3-en-1-ylpropane-1,1-diol is OC(O)CCC1CC=CCC1.
What is the InChIKey of 3-cyclohex-3-en-1-ylpropane-1,1-diol?
The InChIKey is QALQTXGOCURNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,8-11H,3-7H2.
What are the key properties of 3-cyclohex-3-en-1-ylpropane-1,1-diol?
3-cyclohex-3-en-1-ylpropane-1,1-diol has a molecular weight of 156.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-ylpropane-1,1-diol is sourced from PubChem (CID 89285958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).