3-hexoxypropane-1,2-diol

C9H20O3 — CID 11229094

IUPAC3-hexoxypropane-1,2-diol
SMILESCCCCCCOCC(O)CO
InChIInChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3
InChIKeyMQVMITUCTLYRNV-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.94
Rot. Bonds8

About 3-hexoxypropane-1,2-diol

3-hexoxypropane-1,2-diol (PubChem CID 11229094) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-hexoxypropane-1,2-diol.

Molecular Properties

Compound Name3-hexoxypropane-1,2-diol
PubChem CID11229094
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name3-hexoxypropane-1,2-diol
SMILESCCCCCCOCC(O)CO
InChIInChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3
InChIKeyMQVMITUCTLYRNV-UHFFFAOYSA-N
XLogP0.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxypropane-1,2-diol?
The IUPAC name of 3-hexoxypropane-1,2-diol (CID 11229094) is 3-hexoxypropane-1,2-diol.
What is the SMILES notation for 3-hexoxypropane-1,2-diol?
The canonical SMILES for 3-hexoxypropane-1,2-diol is CCCCCCOCC(O)CO.
What is the InChIKey of 3-hexoxypropane-1,2-diol?
The InChIKey is MQVMITUCTLYRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-hexoxypropane-1,2-diol?
3-hexoxypropane-1,2-diol has a molecular weight of 176.26 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxypropane-1,2-diol is sourced from PubChem (CID 11229094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).