3-methylhexane-1,4,5-triol

C7H16O3 — CID 90439662

IUPAC3-methylhexane-1,4,5-triol
SMILESCC(O)C(O)C(C)CCO
InChIInChI=1S/C7H16O3/c1-5(3-4-8)7(10)6(2)9/h5-10H,3-4H2,1-2H3
InChIKeyPJNLTNYZVKJWGJ-UHFFFAOYSA-N
MW148.20 g/mol
LogP-0.25
Rot. Bonds4

About 3-methylhexane-1,4,5-triol

3-methylhexane-1,4,5-triol (PubChem CID 90439662) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 3-methylhexane-1,4,5-triol.

Molecular Properties

Compound Name3-methylhexane-1,4,5-triol
PubChem CID90439662
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name3-methylhexane-1,4,5-triol
SMILESCC(O)C(O)C(C)CCO
InChIInChI=1S/C7H16O3/c1-5(3-4-8)7(10)6(2)9/h5-10H,3-4H2,1-2H3
InChIKeyPJNLTNYZVKJWGJ-UHFFFAOYSA-N
XLogP-0.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylhexane-1,4,5-triol?
The IUPAC name of 3-methylhexane-1,4,5-triol (CID 90439662) is 3-methylhexane-1,4,5-triol.
What is the SMILES notation for 3-methylhexane-1,4,5-triol?
The canonical SMILES for 3-methylhexane-1,4,5-triol is CC(O)C(O)C(C)CCO.
What is the InChIKey of 3-methylhexane-1,4,5-triol?
The InChIKey is PJNLTNYZVKJWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-5(3-4-8)7(10)6(2)9/h5-10H,3-4H2,1-2H3.
What are the key properties of 3-methylhexane-1,4,5-triol?
3-methylhexane-1,4,5-triol has a molecular weight of 148.20 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane-1,4,5-triol is sourced from PubChem (CID 90439662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).