6-methylheptane-1,3,5,6-tetrol

C8H18O4 — CID 91355197

IUPAC6-methylheptane-1,3,5,6-tetrol
SMILESCC(C)(O)C(O)CC(O)CCO
InChIInChI=1S/C8H18O4/c1-8(2,12)7(11)5-6(10)3-4-9/h6-7,9-12H,3-5H2,1-2H3
InChIKeyFFRZZRWBAODLFA-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.75
Rot. Bonds5

About 6-methylheptane-1,3,5,6-tetrol

6-methylheptane-1,3,5,6-tetrol (PubChem CID 91355197) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-methylheptane-1,3,5,6-tetrol.

Molecular Properties

Compound Name6-methylheptane-1,3,5,6-tetrol
PubChem CID91355197
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name6-methylheptane-1,3,5,6-tetrol
SMILESCC(C)(O)C(O)CC(O)CCO
InChIInChI=1S/C8H18O4/c1-8(2,12)7(11)5-6(10)3-4-9/h6-7,9-12H,3-5H2,1-2H3
InChIKeyFFRZZRWBAODLFA-UHFFFAOYSA-N
XLogP-0.75
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 ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptane-1,3,5,6-tetrol?
The IUPAC name of 6-methylheptane-1,3,5,6-tetrol (CID 91355197) is 6-methylheptane-1,3,5,6-tetrol.
What is the SMILES notation for 6-methylheptane-1,3,5,6-tetrol?
The canonical SMILES for 6-methylheptane-1,3,5,6-tetrol is CC(C)(O)C(O)CC(O)CCO.
What is the InChIKey of 6-methylheptane-1,3,5,6-tetrol?
The InChIKey is FFRZZRWBAODLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-8(2,12)7(11)5-6(10)3-4-9/h6-7,9-12H,3-5H2,1-2H3.
What are the key properties of 6-methylheptane-1,3,5,6-tetrol?
6-methylheptane-1,3,5,6-tetrol has a molecular weight of 178.23 g/mol, XLogP of -0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptane-1,3,5,6-tetrol is sourced from PubChem (CID 91355197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).