4-ethylhexane-1,3-diol

C8H18O2 — CID 57229845

IUPAC4-ethylhexane-1,3-diol
SMILESCCC(CC)C(O)CCO
InChIInChI=1S/C8H18O2/c1-3-7(4-2)8(10)5-6-9/h7-10H,3-6H2,1-2H3
InChIKeyPFDFWGVYIJZTCJ-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.17
Rot. Bonds5

About 4-ethylhexane-1,3-diol

4-ethylhexane-1,3-diol (PubChem CID 57229845) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 4-ethylhexane-1,3-diol.

Molecular Properties

Compound Name4-ethylhexane-1,3-diol
PubChem CID57229845
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name4-ethylhexane-1,3-diol
SMILESCCC(CC)C(O)CCO
InChIInChI=1S/C8H18O2/c1-3-7(4-2)8(10)5-6-9/h7-10H,3-6H2,1-2H3
InChIKeyPFDFWGVYIJZTCJ-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 4-ethylhexane-1,3-diol?
The IUPAC name of 4-ethylhexane-1,3-diol (CID 57229845) is 4-ethylhexane-1,3-diol.
What is the SMILES notation for 4-ethylhexane-1,3-diol?
The canonical SMILES for 4-ethylhexane-1,3-diol is CCC(CC)C(O)CCO.
What is the InChIKey of 4-ethylhexane-1,3-diol?
The InChIKey is PFDFWGVYIJZTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-7(4-2)8(10)5-6-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-ethylhexane-1,3-diol?
4-ethylhexane-1,3-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 4-ethylhexane-1,3-diol is sourced from PubChem (CID 57229845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).