2-ethylhexane-1,3-diol

C8H18O2 — CID 7211

💊View drug profile → etohexadiol
IUPAC2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO
InChIInChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
InChIKeyRWLALWYNXFYRGW-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.17
Rot. Bonds5

About 2-ethylhexane-1,3-diol

2-ethylhexane-1,3-diol (PubChem CID 7211) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 2-ethylhexane-1,3-diol.

Molecular Properties

Compound Name2-ethylhexane-1,3-diol
PubChem CID7211
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO
InChIInChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
InChIKeyRWLALWYNXFYRGW-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 2-ethylhexane-1,3-diol?
The IUPAC name of 2-ethylhexane-1,3-diol (CID 7211) is 2-ethylhexane-1,3-diol.
What is the SMILES notation for 2-ethylhexane-1,3-diol?
The canonical SMILES for 2-ethylhexane-1,3-diol is CCCC(O)C(CC)CO.
What is the InChIKey of 2-ethylhexane-1,3-diol?
The InChIKey is RWLALWYNXFYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-ethylhexane-1,3-diol?
2-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 2-ethylhexane-1,3-diol is sourced from PubChem (CID 7211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).