3,3-diethylhexane-1,6-diol

C10H22O2 — CID 87792714

IUPAC3,3-diethylhexane-1,6-diol
SMILESCCC(CC)(CCO)CCCO
InChIInChI=1S/C10H22O2/c1-3-10(4-2,7-9-12)6-5-8-11/h11-12H,3-9H2,1-2H3
InChIKeyOYVKTTJTZYGBEZ-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.95
Rot. Bonds7

About 3,3-diethylhexane-1,6-diol

3,3-diethylhexane-1,6-diol (PubChem CID 87792714) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 3,3-diethylhexane-1,6-diol.

Molecular Properties

Compound Name3,3-diethylhexane-1,6-diol
PubChem CID87792714
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name3,3-diethylhexane-1,6-diol
SMILESCCC(CC)(CCO)CCCO
InChIInChI=1S/C10H22O2/c1-3-10(4-2,7-9-12)6-5-8-11/h11-12H,3-9H2,1-2H3
InChIKeyOYVKTTJTZYGBEZ-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
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CID 87979521
3,3-dioctadecylpentane-1,5-diol
CID 59698466
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
4,4-dibutyldodecan-1-ol
CID 87374441
3,3-diethyl-5-hydroxypentanamide
CID 21402990
4,4-diethylhexane-1,5-diol
CID 151120495
2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane
CID 157471595

Frequently Asked Questions

What is the IUPAC name of 3,3-diethylhexane-1,6-diol?
The IUPAC name of 3,3-diethylhexane-1,6-diol (CID 87792714) is 3,3-diethylhexane-1,6-diol.
What is the SMILES notation for 3,3-diethylhexane-1,6-diol?
The canonical SMILES for 3,3-diethylhexane-1,6-diol is CCC(CC)(CCO)CCCO.
What is the InChIKey of 3,3-diethylhexane-1,6-diol?
The InChIKey is OYVKTTJTZYGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-3-10(4-2,7-9-12)6-5-8-11/h11-12H,3-9H2,1-2H3.
What are the key properties of 3,3-diethylhexane-1,6-diol?
3,3-diethylhexane-1,6-diol has a molecular weight of 174.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethylhexane-1,6-diol is sourced from PubChem (CID 87792714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).