2-ethylhexane-1,3-diol;octane-1,3-diol

C16H36O4 — CID 160572905

IUPAC2-ethylhexane-1,3-diol;octane-1,3-diol
SMILESCCCC(O)C(CC)CO.CCCCCC(O)CCO
InChIInChI=1S/2C8H18O2/c1-3-5-8(10)7(4-2)6-9;1-2-3-4-5-8(10)6-7-9/h7-10H,3-6H2,1-2H3;8-10H,2-7H2,1H3
InChIKeyRATVYAPUIZMYMB-UHFFFAOYSA-N
MW292.46 g/mol
LogP2.48
Rot. Bonds11

About 2-ethylhexane-1,3-diol;octane-1,3-diol

2-ethylhexane-1,3-diol;octane-1,3-diol (PubChem CID 160572905) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-ethylhexane-1,3-diol;octane-1,3-diol.

Molecular Properties

Compound Name2-ethylhexane-1,3-diol;octane-1,3-diol
PubChem CID160572905
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Name2-ethylhexane-1,3-diol;octane-1,3-diol
SMILESCCCC(O)C(CC)CO.CCCCCC(O)CCO
InChIInChI=1S/2C8H18O2/c1-3-5-8(10)7(4-2)6-9;1-2-3-4-5-8(10)6-7-9/h7-10H,3-6H2,1-2H3;8-10H,2-7H2,1H3
InChIKeyRATVYAPUIZMYMB-UHFFFAOYSA-N
XLogP2.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
4-ethylnonadecane-1,3-diol
CID 57082750
2-butylhexane-1,3-diol
CID 18522832
4-ethyloctane-1,3-diol
CID 57022453
icosane-1,9-diol
CID 22758044
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
docosane-1,11-diol
CID 54487610
(4S)-undecane-1,4-diol
CID 98092447
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
icosane-1,11-diol
CID 56976881

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexane-1,3-diol;octane-1,3-diol?
The IUPAC name of 2-ethylhexane-1,3-diol;octane-1,3-diol (CID 160572905) is 2-ethylhexane-1,3-diol;octane-1,3-diol.
What is the SMILES notation for 2-ethylhexane-1,3-diol;octane-1,3-diol?
The canonical SMILES for 2-ethylhexane-1,3-diol;octane-1,3-diol is CCCC(O)C(CC)CO.CCCCCC(O)CCO.
What is the InChIKey of 2-ethylhexane-1,3-diol;octane-1,3-diol?
The InChIKey is RATVYAPUIZMYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2/c1-3-5-8(10)7(4-2)6-9;1-2-3-4-5-8(10)6-7-9/h7-10H,3-6H2,1-2H3;8-10H,2-7H2,1H3.
What are the key properties of 2-ethylhexane-1,3-diol;octane-1,3-diol?
2-ethylhexane-1,3-diol;octane-1,3-diol has a molecular weight of 292.46 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexane-1,3-diol;octane-1,3-diol is sourced from PubChem (CID 160572905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).