3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol

C22H48O6 — CID 158933323

IUPAC3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol
SMILESCCCCC(CC)CC(O)C(O)CO.CCCCC(CC)COCC(O)CO
InChIInChI=1S/2C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12;1-3-5-6-9(4-2)7-10(13)11(14)8-12/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3
InChIKeyJJILTPFZKIPGQX-UHFFFAOYSA-N
MW408.62 g/mol
LogP2.88
Rot. Bonds17

About 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol

3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol (PubChem CID 158933323) has the molecular formula C22H48O6 and a molecular weight of 408.62 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol.

Molecular Properties

Compound Name3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol
PubChem CID158933323
Molecular FormulaC22H48O6
Molecular Weight408.62 g/mol
Exact Mass408.35
IUPAC Name3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol
SMILESCCCCC(CC)CC(O)C(O)CO.CCCCC(CC)COCC(O)CO
InChIInChI=1S/2C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12;1-3-5-6-9(4-2)7-10(13)11(14)8-12/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3
InChIKeyJJILTPFZKIPGQX-UHFFFAOYSA-N
XLogP2.88
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
ethoxyethane;3-(2-ethylhexoxy)propane-1,2-diol
CID 87069112
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
5-ethylnonane-1,2,3-triol;pentane-1,3-diol
CID 87704146
CID 88753128
CID 88753128
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
2-ethylhexoxymethanol
CID 18783221
ethane;3-(2-ethylhexoxy)-2-methylpropan-1-ol
CID 170602401
4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol
CID 175206143
1-(2-propylhexoxy)butan-2-ol
CID 58918426

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol?
The IUPAC name of 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol (CID 158933323) is 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol.
What is the SMILES notation for 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol?
The canonical SMILES for 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol is CCCCC(CC)CC(O)C(O)CO.CCCCC(CC)COCC(O)CO.
What is the InChIKey of 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol?
The InChIKey is JJILTPFZKIPGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12;1-3-5-6-9(4-2)7-10(13)11(14)8-12/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3.
What are the key properties of 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol?
3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol has a molecular weight of 408.62 g/mol, XLogP of 2.88, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol is sourced from PubChem (CID 158933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).