2-cyclohex-2-en-1-yloxypropane-1,2-diol

C9H16O3 — CID 140988009

IUPAC2-cyclohex-2-en-1-yloxypropane-1,2-diol
SMILESCC(O)(CO)OC1C=CCCC1
InChIInChI=1S/C9H16O3/c1-9(11,7-10)12-8-5-3-2-4-6-8/h3,5,8,10-11H,2,4,6-7H2,1H3
InChIKeyLSVDBYWTFNQBSY-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.81
Rot. Bonds3

About 2-cyclohex-2-en-1-yloxypropane-1,2-diol

2-cyclohex-2-en-1-yloxypropane-1,2-diol (PubChem CID 140988009) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yloxypropane-1,2-diol.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yloxypropane-1,2-diol
PubChem CID140988009
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-cyclohex-2-en-1-yloxypropane-1,2-diol
SMILESCC(O)(CO)OC1C=CCCC1
InChIInChI=1S/C9H16O3/c1-9(11,7-10)12-8-5-3-2-4-6-8/h3,5,8,10-11H,2,4,6-7H2,1H3
InChIKeyLSVDBYWTFNQBSY-UHFFFAOYSA-N
XLogP0.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-cyclohex-2-en-1-yloxypropane-1,2-diol?
The IUPAC name of 2-cyclohex-2-en-1-yloxypropane-1,2-diol (CID 140988009) is 2-cyclohex-2-en-1-yloxypropane-1,2-diol.
What is the SMILES notation for 2-cyclohex-2-en-1-yloxypropane-1,2-diol?
The canonical SMILES for 2-cyclohex-2-en-1-yloxypropane-1,2-diol is CC(O)(CO)OC1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-yloxypropane-1,2-diol?
The InChIKey is LSVDBYWTFNQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(11,7-10)12-8-5-3-2-4-6-8/h3,5,8,10-11H,2,4,6-7H2,1H3.
What are the key properties of 2-cyclohex-2-en-1-yloxypropane-1,2-diol?
2-cyclohex-2-en-1-yloxypropane-1,2-diol has a molecular weight of 172.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yloxypropane-1,2-diol is sourced from PubChem (CID 140988009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).