2-ethylhexane-1,6-diol

C8H18O2 — CID 14859

IUPAC2-ethylhexane-1,6-diol
SMILESCCC(CO)CCCCO
InChIInChI=1S/C8H18O2/c1-2-8(7-10)5-3-4-6-9/h8-10H,2-7H2,1H3
InChIKeyAJKXDPSHWRTFOZ-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.17
Rot. Bonds6

About 2-ethylhexane-1,6-diol

2-ethylhexane-1,6-diol (PubChem CID 14859) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 2-ethylhexane-1,6-diol.

Molecular Properties

Compound Name2-ethylhexane-1,6-diol
PubChem CID14859
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name2-ethylhexane-1,6-diol
SMILESCCC(CO)CCCCO
InChIInChI=1S/C8H18O2/c1-2-8(7-10)5-3-4-6-9/h8-10H,2-7H2,1H3
InChIKeyAJKXDPSHWRTFOZ-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexanol
CID 7720
3,7-Dimethyl-1-octanol
CID 7792
2-Ethyl-1,3-Hexanediol
CID 7211
3,5,5-Trimethyl-1-hexanol
CID 18938
1,4-Cyclohexanedimethanol
CID 7735
2-Butyl-1-octanol
CID 19800
Isooctan-1-ol
CID 15450
3,7-Dimethyl-1,7-octanediol
CID 249494
4-Methylcyclohexanemethanol
CID 118193
2-Methyloctanol
CID 102495
2-Ethyl-4-methylpentanol
CID 7821
2-Propyl-1-heptanol
CID 24847

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexane-1,6-diol?
The IUPAC name of 2-ethylhexane-1,6-diol (CID 14859) is 2-ethylhexane-1,6-diol.
What is the SMILES notation for 2-ethylhexane-1,6-diol?
The canonical SMILES for 2-ethylhexane-1,6-diol is CCC(CO)CCCCO.
What is the InChIKey of 2-ethylhexane-1,6-diol?
The InChIKey is AJKXDPSHWRTFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-2-8(7-10)5-3-4-6-9/h8-10H,2-7H2,1H3.
What are the key properties of 2-ethylhexane-1,6-diol?
2-ethylhexane-1,6-diol has a molecular weight of 146.23 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexane-1,6-diol is sourced from PubChem (CID 14859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).