2,6-dimethylheptane-1,3,4-triol

C9H20O3 — CID 123372157

IUPAC2,6-dimethylheptane-1,3,4-triol
SMILESCC(C)CC(O)C(O)C(C)CO
InChIInChI=1S/C9H20O3/c1-6(2)4-8(11)9(12)7(3)5-10/h6-12H,4-5H2,1-3H3
InChIKeySTFIPBTWRHMMIB-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.38
Rot. Bonds5

About 2,6-dimethylheptane-1,3,4-triol

2,6-dimethylheptane-1,3,4-triol (PubChem CID 123372157) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,6-dimethylheptane-1,3,4-triol.

Molecular Properties

Compound Name2,6-dimethylheptane-1,3,4-triol
PubChem CID123372157
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2,6-dimethylheptane-1,3,4-triol
SMILESCC(C)CC(O)C(O)C(C)CO
InChIInChI=1S/C9H20O3/c1-6(2)4-8(11)9(12)7(3)5-10/h6-12H,4-5H2,1-3H3
InChIKeySTFIPBTWRHMMIB-UHFFFAOYSA-N
XLogP0.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylheptane-1,3,4,6-tetrol
CID 57029601
(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol
CID 137347836
(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
CID 59876270
8-methylnonane-3,4,5,6-tetrol
CID 88909679
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(2R,3R,4S,7R,8S)-2,7-dimethylnonane-1,3,4,8-tetrol
CID 162900215
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
(2S,3R)-2-fluoro-5-methylhexane-1,3-diol
CID 134933849
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
CID 176637689
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane-1,3,4-triol?
The IUPAC name of 2,6-dimethylheptane-1,3,4-triol (CID 123372157) is 2,6-dimethylheptane-1,3,4-triol.
What is the SMILES notation for 2,6-dimethylheptane-1,3,4-triol?
The canonical SMILES for 2,6-dimethylheptane-1,3,4-triol is CC(C)CC(O)C(O)C(C)CO.
What is the InChIKey of 2,6-dimethylheptane-1,3,4-triol?
The InChIKey is STFIPBTWRHMMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-6(2)4-8(11)9(12)7(3)5-10/h6-12H,4-5H2,1-3H3.
What are the key properties of 2,6-dimethylheptane-1,3,4-triol?
2,6-dimethylheptane-1,3,4-triol has a molecular weight of 176.26 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-1,3,4-triol is sourced from PubChem (CID 123372157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).