2-hexoxypropan-2-ol

C9H20O2 — CID 54217287

IUPAC2-hexoxypropan-2-ol
SMILESCCCCCCOC(C)(C)O
InChIInChI=1S/C9H20O2/c1-4-5-6-7-8-11-9(2,3)10/h10H,4-8H2,1-3H3
InChIKeyOXGTYLODTNQPDH-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.31
Rot. Bonds6

About 2-hexoxypropan-2-ol

2-hexoxypropan-2-ol (PubChem CID 54217287) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2-hexoxypropan-2-ol.

Molecular Properties

Compound Name2-hexoxypropan-2-ol
PubChem CID54217287
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2-hexoxypropan-2-ol
SMILESCCCCCCOC(C)(C)O
InChIInChI=1S/C9H20O2/c1-4-5-6-7-8-11-9(2,3)10/h10H,4-8H2,1-3H3
InChIKeyOXGTYLODTNQPDH-UHFFFAOYSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hexoxypropan-2-ol?
The IUPAC name of 2-hexoxypropan-2-ol (CID 54217287) is 2-hexoxypropan-2-ol.
What is the SMILES notation for 2-hexoxypropan-2-ol?
The canonical SMILES for 2-hexoxypropan-2-ol is CCCCCCOC(C)(C)O.
What is the InChIKey of 2-hexoxypropan-2-ol?
The InChIKey is OXGTYLODTNQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-4-5-6-7-8-11-9(2,3)10/h10H,4-8H2,1-3H3.
What are the key properties of 2-hexoxypropan-2-ol?
2-hexoxypropan-2-ol has a molecular weight of 160.26 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxypropan-2-ol is sourced from PubChem (CID 54217287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).