3-methylheptane-1,4-diol

C8H18O2 — CID 14949925

IUPAC3-methylheptane-1,4-diol
SMILESCCCC(O)C(C)CCO
InChIInChI=1S/C8H18O2/c1-3-4-8(10)7(2)5-6-9/h7-10H,3-6H2,1-2H3
InChIKeyCQWIPNBVYUKTRO-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.17
Rot. Bonds5

About 3-methylheptane-1,4-diol

3-methylheptane-1,4-diol (PubChem CID 14949925) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-methylheptane-1,4-diol.

Molecular Properties

Compound Name3-methylheptane-1,4-diol
PubChem CID14949925
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3-methylheptane-1,4-diol
SMILESCCCC(O)C(C)CCO
InChIInChI=1S/C8H18O2/c1-3-4-8(10)7(2)5-6-9/h7-10H,3-6H2,1-2H3
InChIKeyCQWIPNBVYUKTRO-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptane-1,4-diol?
The IUPAC name of 3-methylheptane-1,4-diol (CID 14949925) is 3-methylheptane-1,4-diol.
What is the SMILES notation for 3-methylheptane-1,4-diol?
The canonical SMILES for 3-methylheptane-1,4-diol is CCCC(O)C(C)CCO.
What is the InChIKey of 3-methylheptane-1,4-diol?
The InChIKey is CQWIPNBVYUKTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-4-8(10)7(2)5-6-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-methylheptane-1,4-diol?
3-methylheptane-1,4-diol has a molecular weight of 146.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane-1,4-diol is sourced from PubChem (CID 14949925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).