2-methylhexane-1,6-diol

C7H16O2 — CID 22222806

IUPAC2-methylhexane-1,6-diol
SMILESCC(CO)CCCCO
InChIInChI=1S/C7H16O2/c1-7(6-9)4-2-3-5-8/h7-9H,2-6H2,1H3
InChIKeyDYHGIZFXHVQIEA-UHFFFAOYSA-N
MW132.20 g/mol
LogP0.78
Rot. Bonds5

About 2-methylhexane-1,6-diol

2-methylhexane-1,6-diol (PubChem CID 22222806) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 2-methylhexane-1,6-diol.

Molecular Properties

Compound Name2-methylhexane-1,6-diol
PubChem CID22222806
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name2-methylhexane-1,6-diol
SMILESCC(CO)CCCCO
InChIInChI=1S/C7H16O2/c1-7(6-9)4-2-3-5-8/h7-9H,2-6H2,1H3
InChIKeyDYHGIZFXHVQIEA-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylhexane-1,6-diol 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-methylhexane-1,6-diol?
The IUPAC name of 2-methylhexane-1,6-diol (CID 22222806) is 2-methylhexane-1,6-diol.
What is the SMILES notation for 2-methylhexane-1,6-diol?
The canonical SMILES for 2-methylhexane-1,6-diol is CC(CO)CCCCO.
What is the InChIKey of 2-methylhexane-1,6-diol?
The InChIKey is DYHGIZFXHVQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-7(6-9)4-2-3-5-8/h7-9H,2-6H2,1H3.
What are the key properties of 2-methylhexane-1,6-diol?
2-methylhexane-1,6-diol has a molecular weight of 132.20 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexane-1,6-diol is sourced from PubChem (CID 22222806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).