3-ethoxypropane-1,2-diol;octadecanoic acid

C23H48O5 — CID 174477085

IUPAC3-ethoxypropane-1,2-diol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCOCC(O)CO
InChIInChI=1S/C18H36O2.C5H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8-4-5(7)3-6/h2-17H2,1H3,(H,19,20);5-7H,2-4H2,1H3
InChIKeyKHOCWLZPKJLEDE-UHFFFAOYSA-N
MW404.63 g/mol
LogP5.71
Rot. Bonds20

About 3-ethoxypropane-1,2-diol;octadecanoic acid

3-ethoxypropane-1,2-diol;octadecanoic acid (PubChem CID 174477085) has the molecular formula C23H48O5 and a molecular weight of 404.63 g/mol. Its IUPAC name is 3-ethoxypropane-1,2-diol;octadecanoic acid.

Molecular Properties

Compound Name3-ethoxypropane-1,2-diol;octadecanoic acid
PubChem CID174477085
Molecular FormulaC23H48O5
Molecular Weight404.63 g/mol
Exact Mass404.35
IUPAC Name3-ethoxypropane-1,2-diol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCOCC(O)CO
InChIInChI=1S/C18H36O2.C5H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8-4-5(7)3-6/h2-17H2,1H3,(H,19,20);5-7H,2-4H2,1H3
InChIKeyKHOCWLZPKJLEDE-UHFFFAOYSA-N
XLogP5.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 154733684
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropane-1,2-diol;octadecanoic acid?
The IUPAC name of 3-ethoxypropane-1,2-diol;octadecanoic acid (CID 174477085) is 3-ethoxypropane-1,2-diol;octadecanoic acid.
What is the SMILES notation for 3-ethoxypropane-1,2-diol;octadecanoic acid?
The canonical SMILES for 3-ethoxypropane-1,2-diol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCOCC(O)CO.
What is the InChIKey of 3-ethoxypropane-1,2-diol;octadecanoic acid?
The InChIKey is KHOCWLZPKJLEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8-4-5(7)3-6/h2-17H2,1H3,(H,19,20);5-7H,2-4H2,1H3.
What are the key properties of 3-ethoxypropane-1,2-diol;octadecanoic acid?
3-ethoxypropane-1,2-diol;octadecanoic acid has a molecular weight of 404.63 g/mol, XLogP of 5.71, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropane-1,2-diol;octadecanoic acid is sourced from PubChem (CID 174477085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).