4-methylheptane-3,4-diol

C8H18O2 — CID 54054597

IUPAC4-methylheptane-3,4-diol
SMILESCCCC(C)(O)C(O)CC
InChIInChI=1S/C8H18O2/c1-4-6-8(3,10)7(9)5-2/h7,9-10H,4-6H2,1-3H3
InChIKeyLVJCJDMIBZEIJA-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.31
Rot. Bonds4

About 4-methylheptane-3,4-diol

4-methylheptane-3,4-diol (PubChem CID 54054597) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 4-methylheptane-3,4-diol.

Molecular Properties

Compound Name4-methylheptane-3,4-diol
PubChem CID54054597
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name4-methylheptane-3,4-diol
SMILESCCCC(C)(O)C(O)CC
InChIInChI=1S/C8H18O2/c1-4-6-8(3,10)7(9)5-2/h7,9-10H,4-6H2,1-3H3
InChIKeyLVJCJDMIBZEIJA-UHFFFAOYSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylheptane-3,4-diol?
The IUPAC name of 4-methylheptane-3,4-diol (CID 54054597) is 4-methylheptane-3,4-diol.
What is the SMILES notation for 4-methylheptane-3,4-diol?
The canonical SMILES for 4-methylheptane-3,4-diol is CCCC(C)(O)C(O)CC.
What is the InChIKey of 4-methylheptane-3,4-diol?
The InChIKey is LVJCJDMIBZEIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-6-8(3,10)7(9)5-2/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 4-methylheptane-3,4-diol?
4-methylheptane-3,4-diol has a molecular weight of 146.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane-3,4-diol is sourced from PubChem (CID 54054597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).