(2S)-3-octadecoxypropane-1,2-diol

C21H44O3 — CID 10860876

IUPAC(2S)-3-octadecoxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1
InChIKeyOGBUMNBNEWYMNJ-NRFANRHFSA-N
MW344.58 g/mol
LogP5.62
Rot. Bonds20

About (2S)-3-octadecoxypropane-1,2-diol

(2S)-3-octadecoxypropane-1,2-diol (PubChem CID 10860876) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is (2S)-3-octadecoxypropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-octadecoxypropane-1,2-diol
PubChem CID10860876
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name(2S)-3-octadecoxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1
InChIKeyOGBUMNBNEWYMNJ-NRFANRHFSA-N
XLogP5.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.62
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

3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535

Frequently Asked Questions

What is the IUPAC name of (2S)-3-octadecoxypropane-1,2-diol?
The IUPAC name of (2S)-3-octadecoxypropane-1,2-diol (CID 10860876) is (2S)-3-octadecoxypropane-1,2-diol.
What is the SMILES notation for (2S)-3-octadecoxypropane-1,2-diol?
The canonical SMILES for (2S)-3-octadecoxypropane-1,2-diol is CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO.
What is the InChIKey of (2S)-3-octadecoxypropane-1,2-diol?
The InChIKey is OGBUMNBNEWYMNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-3-octadecoxypropane-1,2-diol?
(2S)-3-octadecoxypropane-1,2-diol has a molecular weight of 344.58 g/mol, XLogP of 5.62, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-octadecoxypropane-1,2-diol is sourced from PubChem (CID 10860876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).