2-hexoxypropane-1,2-diol

C9H20O3 — CID 87299743

IUPAC2-hexoxypropane-1,2-diol
SMILESCCCCCCOC(C)(O)CO
InChIInChI=1S/C9H20O3/c1-3-4-5-6-7-12-9(2,11)8-10/h10-11H,3-8H2,1-2H3
InChIKeyOGSWACWARXQGNL-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.28
Rot. Bonds7

About 2-hexoxypropane-1,2-diol

2-hexoxypropane-1,2-diol (PubChem CID 87299743) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-hexoxypropane-1,2-diol.

Molecular Properties

Compound Name2-hexoxypropane-1,2-diol
PubChem CID87299743
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2-hexoxypropane-1,2-diol
SMILESCCCCCCOC(C)(O)CO
InChIInChI=1S/C9H20O3/c1-3-4-5-6-7-12-9(2,11)8-10/h10-11H,3-8H2,1-2H3
InChIKeyOGSWACWARXQGNL-UHFFFAOYSA-N
XLogP1.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-dodecoxypropan-2-ol
CID 87960511
2-decoxy-2-methylbutan-1-ol
CID 152517276
carbanide;2,2-diheptoxypropan-1-ol;yttrium
CID 58517147
2,2-dibutoxypropan-1-ol
CID 145497919
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
2,2-diethoxy-2-pentoxyethanol
CID 174807386
1,1-di(undecoxy)propane-1,2,3-triol
CID 139663662
1,1-didodecoxypropane-1,2,3-triol
CID 139979084
9-heptoxy-9-methylhenicosane
CID 91127088
2-dodecoxy-2-methyltetradecane
CID 158074564
1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152

Frequently Asked Questions

What is the IUPAC name of 2-hexoxypropane-1,2-diol?
The IUPAC name of 2-hexoxypropane-1,2-diol (CID 87299743) is 2-hexoxypropane-1,2-diol.
What is the SMILES notation for 2-hexoxypropane-1,2-diol?
The canonical SMILES for 2-hexoxypropane-1,2-diol is CCCCCCOC(C)(O)CO.
What is the InChIKey of 2-hexoxypropane-1,2-diol?
The InChIKey is OGSWACWARXQGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-3-4-5-6-7-12-9(2,11)8-10/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-hexoxypropane-1,2-diol?
2-hexoxypropane-1,2-diol has a molecular weight of 176.26 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxypropane-1,2-diol is sourced from PubChem (CID 87299743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).