4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol

C23H48O4 — CID 175206143

IUPAC4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol
SMILESCCCCC(CC)CC(O)COCCCOCC(O)CC(CC)CCCC
InChIInChI=1S/C23H48O4/c1-5-9-12-20(7-3)16-22(24)18-26-14-11-15-27-19-23(25)17-21(8-4)13-10-6-2/h20-25H,5-19H2,1-4H3
InChIKeyONPRKJGRKVPOBO-UHFFFAOYSA-N
MW388.63 g/mol
LogP5.34
Rot. Bonds20

About 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol

4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol (PubChem CID 175206143) has the molecular formula C23H48O4 and a molecular weight of 388.63 g/mol. Its IUPAC name is 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol.

Molecular Properties

Compound Name4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol
PubChem CID175206143
Molecular FormulaC23H48O4
Molecular Weight388.63 g/mol
Exact Mass388.36
IUPAC Name4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol
SMILESCCCCC(CC)CC(O)COCCCOCC(O)CC(CC)CCCC
InChIInChI=1S/C23H48O4/c1-5-9-12-20(7-3)16-22(24)18-26-14-11-15-27-19-23(25)17-21(8-4)13-10-6-2/h20-25H,5-19H2,1-4H3
InChIKeyONPRKJGRKVPOBO-UHFFFAOYSA-N
XLogP5.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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17-(hexadecoxymethyl)tritriacontan-15-ol
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(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
6-ethyldecane-1,4-diol
CID 106677709
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CID 29000840
3-(2-ethylhexoxy)propane-1,2-diol;5-ethylnonane-1,2,3-triol
CID 158933323
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
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1-(2-propylhexoxy)butan-2-ol
CID 58918426

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol?
The IUPAC name of 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol (CID 175206143) is 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol.
What is the SMILES notation for 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol?
The canonical SMILES for 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol is CCCCC(CC)CC(O)COCCCOCC(O)CC(CC)CCCC.
What is the InChIKey of 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol?
The InChIKey is ONPRKJGRKVPOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O4/c1-5-9-12-20(7-3)16-22(24)18-26-14-11-15-27-19-23(25)17-21(8-4)13-10-6-2/h20-25H,5-19H2,1-4H3.
What are the key properties of 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol?
4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol has a molecular weight of 388.63 g/mol, XLogP of 5.34, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol is sourced from PubChem (CID 175206143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).