5-methylhexane-1,2,3-triol

C7H16O3 — CID 19873952

IUPAC5-methylhexane-1,2,3-triol
SMILESCC(C)CC(O)C(O)CO
InChIInChI=1S/C7H16O3/c1-5(2)3-6(9)7(10)4-8/h5-10H,3-4H2,1-2H3
InChIKeyKOGXLWSTWNMCHZ-UHFFFAOYSA-N
MW148.20 g/mol
LogP-0.25
Rot. Bonds4

About 5-methylhexane-1,2,3-triol

5-methylhexane-1,2,3-triol (PubChem CID 19873952) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 5-methylhexane-1,2,3-triol.

Molecular Properties

Compound Name5-methylhexane-1,2,3-triol
PubChem CID19873952
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name5-methylhexane-1,2,3-triol
SMILESCC(C)CC(O)C(O)CO
InChIInChI=1S/C7H16O3/c1-5(2)3-6(9)7(10)4-8/h5-10H,3-4H2,1-2H3
InChIKeyKOGXLWSTWNMCHZ-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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Related Compounds

2-n-Butylpropane-1,3-diol
CID 2795259
1,3-Pentanediol, 2-ethyl-
CID 207402
1,3-Propanediol, 2-isopentyl-
CID 213078
2,5-Dimethyl-3,4-hexanediol
CID 552199
(3R,4R)-1,2-Diisopropylethanediol
CID 10796884
2,4-Dimethylpentane-1,3-diol
CID 13272618
(2S,3R)-2,4-dimethylpentane-1,3-diol
CID 11804798
5-Methylhexane-2,4-diol
CID 4914394
(3S,4S)-2,5-Dimethylhexane-3,4-diol
CID 11205838
(2R,3S)-2,4-dimethylpentane-1,3-diol
CID 11961388
2-Methylhexandiol-4.6
CID 13925435
2-Methylhexane-2,3-diol
CID 14320667

Frequently Asked Questions

What is the IUPAC name of 5-methylhexane-1,2,3-triol?
The IUPAC name of 5-methylhexane-1,2,3-triol (CID 19873952) is 5-methylhexane-1,2,3-triol.
What is the SMILES notation for 5-methylhexane-1,2,3-triol?
The canonical SMILES for 5-methylhexane-1,2,3-triol is CC(C)CC(O)C(O)CO.
What is the InChIKey of 5-methylhexane-1,2,3-triol?
The InChIKey is KOGXLWSTWNMCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-5(2)3-6(9)7(10)4-8/h5-10H,3-4H2,1-2H3.
What are the key properties of 5-methylhexane-1,2,3-triol?
5-methylhexane-1,2,3-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 5-methylhexane-1,2,3-triol is sourced from PubChem (CID 19873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).