1-ethoxy-4-methylhexane-2,5-diol

C9H20O3 — CID 79423603

IUPAC1-ethoxy-4-methylhexane-2,5-diol
SMILESCCOCC(O)CC(C)C(C)O
InChIInChI=1S/C9H20O3/c1-4-12-6-9(11)5-7(2)8(3)10/h7-11H,4-6H2,1-3H3
InChIKeyJCEJWDOHKMTSJR-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.79
Rot. Bonds6

About 1-ethoxy-4-methylhexane-2,5-diol

1-ethoxy-4-methylhexane-2,5-diol (PubChem CID 79423603) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-ethoxy-4-methylhexane-2,5-diol.

Molecular Properties

Compound Name1-ethoxy-4-methylhexane-2,5-diol
PubChem CID79423603
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1-ethoxy-4-methylhexane-2,5-diol
SMILESCCOCC(O)CC(C)C(C)O
InChIInChI=1S/C9H20O3/c1-4-12-6-9(11)5-7(2)8(3)10/h7-11H,4-6H2,1-3H3
InChIKeyJCEJWDOHKMTSJR-UHFFFAOYSA-N
XLogP0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-((2-Ethylhexyl)oxy)-1,2-propanediol
CID 9859093
2-Methoxy-2-(oxan-4-yl)ethan-1-ol
CID 118196325
2-Ethoxy-2-(oxan-4-yl)ethan-1-ol
CID 165765006
[(2S,5S)-3,4,5-trimethyloxolan-2-yl]methanol
CID 59783314
2-(2-((2-Ethylhexyl)oxy)propoxy)ethan-1-ol
CID 87670880
1-(2-Butylbutoxy)propan-2-ol
CID 98029
(4,5-Dimethyl-3-propan-2-yloxolan-2-yl)methanol
CID 132083055
(2,4,5-Trimethyloxolan-2-yl)methanol
CID 156169517
(2r,4s)-4-Methylhexane-1,2,6-triol
CID 129321389
2-Ethoxy-2-methylcyclopentanol
CID 129798901
(4S,5R)-4-methoxy-2-methylhexane-1,5-diol
CID 134831898
(2S,3S)-1-fluoro-1-methoxy-3-[(2S,3S)-3-methyloxiran-2-yl]butan-2-ol
CID 102065823

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-methylhexane-2,5-diol?
The IUPAC name of 1-ethoxy-4-methylhexane-2,5-diol (CID 79423603) is 1-ethoxy-4-methylhexane-2,5-diol.
What is the SMILES notation for 1-ethoxy-4-methylhexane-2,5-diol?
The canonical SMILES for 1-ethoxy-4-methylhexane-2,5-diol is CCOCC(O)CC(C)C(C)O.
What is the InChIKey of 1-ethoxy-4-methylhexane-2,5-diol?
The InChIKey is JCEJWDOHKMTSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-4-12-6-9(11)5-7(2)8(3)10/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-ethoxy-4-methylhexane-2,5-diol?
1-ethoxy-4-methylhexane-2,5-diol has a molecular weight of 176.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-methylhexane-2,5-diol is sourced from PubChem (CID 79423603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).