1-hexoxypropan-2-ol

C9H20O2 — CID 6453204

IUPAC1-hexoxypropan-2-ol
SMILESCCCCCCOCC(C)O
InChIInChI=1S/C9H20O2/c1-3-4-5-6-7-11-8-9(2)10/h9-10H,3-8H2,1-2H3
InChIKeyBWPAALSUQKGDBR-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.96
Rot. Bonds7

About 1-hexoxypropan-2-ol

1-hexoxypropan-2-ol (PubChem CID 6453204) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-hexoxypropan-2-ol.

Molecular Properties

Compound Name1-hexoxypropan-2-ol
PubChem CID6453204
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name1-hexoxypropan-2-ol
SMILESCCCCCCOCC(C)O
InChIInChI=1S/C9H20O2/c1-3-4-5-6-7-11-8-9(2)10/h9-10H,3-8H2,1-2H3
InChIKeyBWPAALSUQKGDBR-UHFFFAOYSA-N
XLogP1.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-hexoxypropan-2-ol?
The IUPAC name of 1-hexoxypropan-2-ol (CID 6453204) is 1-hexoxypropan-2-ol.
What is the SMILES notation for 1-hexoxypropan-2-ol?
The canonical SMILES for 1-hexoxypropan-2-ol is CCCCCCOCC(C)O.
What is the InChIKey of 1-hexoxypropan-2-ol?
The InChIKey is BWPAALSUQKGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-3-4-5-6-7-11-8-9(2)10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-hexoxypropan-2-ol?
1-hexoxypropan-2-ol has a molecular weight of 160.26 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxypropan-2-ol is sourced from PubChem (CID 6453204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).