2-methylheptane-1,3,4,6-tetrol

C8H18O4 — CID 57029601

IUPAC2-methylheptane-1,3,4,6-tetrol
SMILESCC(O)CC(O)C(O)C(C)CO
InChIInChI=1S/C8H18O4/c1-5(4-9)8(12)7(11)3-6(2)10/h5-12H,3-4H2,1-2H3
InChIKeyCAENVGPZFMORDQ-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.89
Rot. Bonds5

About 2-methylheptane-1,3,4,6-tetrol

2-methylheptane-1,3,4,6-tetrol (PubChem CID 57029601) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methylheptane-1,3,4,6-tetrol.

Molecular Properties

Compound Name2-methylheptane-1,3,4,6-tetrol
PubChem CID57029601
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-methylheptane-1,3,4,6-tetrol
SMILESCC(O)CC(O)C(O)C(C)CO
InChIInChI=1S/C8H18O4/c1-5(4-9)8(12)7(11)3-6(2)10/h5-12H,3-4H2,1-2H3
InChIKeyCAENVGPZFMORDQ-UHFFFAOYSA-N
XLogP-0.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethylheptane-1,3,4-triol
CID 123372157
2,4,6-trimethylnonane-1,3,5,8-tetrol
CID 121009985
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(3R)-heptane-1,3,4,6-tetrol
CID 89087097
(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,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
carbanide;bis(pentane-2,4-diol);titanium(2+)
CID 58114426
propane-1,2-diol
CID 23506506

Frequently Asked Questions

What is the IUPAC name of 2-methylheptane-1,3,4,6-tetrol?
The IUPAC name of 2-methylheptane-1,3,4,6-tetrol (CID 57029601) is 2-methylheptane-1,3,4,6-tetrol.
What is the SMILES notation for 2-methylheptane-1,3,4,6-tetrol?
The canonical SMILES for 2-methylheptane-1,3,4,6-tetrol is CC(O)CC(O)C(O)C(C)CO.
What is the InChIKey of 2-methylheptane-1,3,4,6-tetrol?
The InChIKey is CAENVGPZFMORDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-5(4-9)8(12)7(11)3-6(2)10/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-methylheptane-1,3,4,6-tetrol?
2-methylheptane-1,3,4,6-tetrol has a molecular weight of 178.23 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptane-1,3,4,6-tetrol is sourced from PubChem (CID 57029601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).