3-(2-ethyloctoxy)propane-1,2-diol

C13H28O3 — CID 23105906

IUPAC3-(2-ethyloctoxy)propane-1,2-diol
SMILESCCCCCCC(CC)COCC(O)CO
InChIInChI=1S/C13H28O3/c1-3-5-6-7-8-12(4-2)10-16-11-13(15)9-14/h12-15H,3-11H2,1-2H3
InChIKeyBSRIYBZCMGMEPA-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.35
Rot. Bonds11

About 3-(2-ethyloctoxy)propane-1,2-diol

3-(2-ethyloctoxy)propane-1,2-diol (PubChem CID 23105906) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 3-(2-ethyloctoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-ethyloctoxy)propane-1,2-diol
PubChem CID23105906
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name3-(2-ethyloctoxy)propane-1,2-diol
SMILESCCCCCCC(CC)COCC(O)CO
InChIInChI=1S/C13H28O3/c1-3-5-6-7-8-12(4-2)10-16-11-13(15)9-14/h12-15H,3-11H2,1-2H3
InChIKeyBSRIYBZCMGMEPA-UHFFFAOYSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol
CID 158933323
CID 88753128
CID 88753128
1-[2-(2-ethylhexoxy)ethoxy]decan-2-ol
CID 165350340
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol
CID 87709168
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyloctoxy)propane-1,2-diol?
The IUPAC name of 3-(2-ethyloctoxy)propane-1,2-diol (CID 23105906) is 3-(2-ethyloctoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2-ethyloctoxy)propane-1,2-diol?
The canonical SMILES for 3-(2-ethyloctoxy)propane-1,2-diol is CCCCCCC(CC)COCC(O)CO.
What is the InChIKey of 3-(2-ethyloctoxy)propane-1,2-diol?
The InChIKey is BSRIYBZCMGMEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-3-5-6-7-8-12(4-2)10-16-11-13(15)9-14/h12-15H,3-11H2,1-2H3.
What are the key properties of 3-(2-ethyloctoxy)propane-1,2-diol?
3-(2-ethyloctoxy)propane-1,2-diol has a molecular weight of 232.36 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyloctoxy)propane-1,2-diol is sourced from PubChem (CID 23105906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).