2-ethylhexane-1,1,1,2,3,3-hexol

C8H18O6 — CID 90736618

IUPAC2-ethylhexane-1,1,1,2,3,3-hexol
SMILESCCCC(O)(O)C(O)(CC)C(O)(O)O
InChIInChI=1S/C8H18O6/c1-3-5-7(10,11)6(9,4-2)8(12,13)14/h9-14H,3-5H2,1-2H3
InChIKeyZSHNNJQLCFWFBL-UHFFFAOYSA-N
MW210.23 g/mol
LogP-1.76
Rot. Bonds5

About 2-ethylhexane-1,1,1,2,3,3-hexol

2-ethylhexane-1,1,1,2,3,3-hexol (PubChem CID 90736618) has the molecular formula C8H18O6 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-ethylhexane-1,1,1,2,3,3-hexol.

Molecular Properties

Compound Name2-ethylhexane-1,1,1,2,3,3-hexol
PubChem CID90736618
Molecular FormulaC8H18O6
Molecular Weight210.23 g/mol
Exact Mass210.11
IUPAC Name2-ethylhexane-1,1,1,2,3,3-hexol
SMILESCCCC(O)(O)C(O)(CC)C(O)(O)O
InChIInChI=1S/C8H18O6/c1-3-5-7(10,11)6(9,4-2)8(12,13)14/h9-14H,3-5H2,1-2H3
InChIKeyZSHNNJQLCFWFBL-UHFFFAOYSA-N
XLogP-1.76
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.23
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-diethylheptane-3,3-diol
CID 22392674
5-ethylnonane-1,5-diol
CID 87121663
9-ethylheptadecan-9-ol
CID 86166082
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
tritriacontane-15,15,16,16-tetrol
CID 19863089
butane-1,1,1-triol;hydrochloride
CID 140976874
octane-3,3-diol
CID 157318438
sodium;hydride;3-methylhexan-3-ol
CID 175384887
2,2-dibutylheptane-1,1,1-triol
CID 19424783
2-ethyltridecane-1,2-diol
CID 88923996
3-(aminomethyl)-3,4-dimethylheptan-4-ol
CID 80560039

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexane-1,1,1,2,3,3-hexol?
The IUPAC name of 2-ethylhexane-1,1,1,2,3,3-hexol (CID 90736618) is 2-ethylhexane-1,1,1,2,3,3-hexol.
What is the SMILES notation for 2-ethylhexane-1,1,1,2,3,3-hexol?
The canonical SMILES for 2-ethylhexane-1,1,1,2,3,3-hexol is CCCC(O)(O)C(O)(CC)C(O)(O)O.
What is the InChIKey of 2-ethylhexane-1,1,1,2,3,3-hexol?
The InChIKey is ZSHNNJQLCFWFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6/c1-3-5-7(10,11)6(9,4-2)8(12,13)14/h9-14H,3-5H2,1-2H3.
What are the key properties of 2-ethylhexane-1,1,1,2,3,3-hexol?
2-ethylhexane-1,1,1,2,3,3-hexol has a molecular weight of 210.23 g/mol, XLogP of -1.76, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexane-1,1,1,2,3,3-hexol is sourced from PubChem (CID 90736618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).