3-methylhexane-2,4-diol

C7H16O2 — CID 22245660

IUPAC3-methylhexane-2,4-diol
SMILESCCC(O)C(C)C(C)O
InChIInChI=1S/C7H16O2/c1-4-7(9)5(2)6(3)8/h5-9H,4H2,1-3H3
InChIKeyHSFITJPGVVSHAQ-UHFFFAOYSA-N
MW132.20 g/mol
LogP0.77
Rot. Bonds3

About 3-methylhexane-2,4-diol

3-methylhexane-2,4-diol (PubChem CID 22245660) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 3-methylhexane-2,4-diol.

Molecular Properties

Compound Name3-methylhexane-2,4-diol
PubChem CID22245660
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name3-methylhexane-2,4-diol
SMILESCCC(O)C(C)C(C)O
InChIInChI=1S/C7H16O2/c1-4-7(9)5(2)6(3)8/h5-9H,4H2,1-3H3
InChIKeyHSFITJPGVVSHAQ-UHFFFAOYSA-N
XLogP0.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylhexane-2,4-diol?
The IUPAC name of 3-methylhexane-2,4-diol (CID 22245660) is 3-methylhexane-2,4-diol.
What is the SMILES notation for 3-methylhexane-2,4-diol?
The canonical SMILES for 3-methylhexane-2,4-diol is CCC(O)C(C)C(C)O.
What is the InChIKey of 3-methylhexane-2,4-diol?
The InChIKey is HSFITJPGVVSHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-7(9)5(2)6(3)8/h5-9H,4H2,1-3H3.
What are the key properties of 3-methylhexane-2,4-diol?
3-methylhexane-2,4-diol has a molecular weight of 132.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane-2,4-diol is sourced from PubChem (CID 22245660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).