3-icosan-7-yloxypropane-1,2-diol

C23H48O3 — CID 22013131

IUPAC3-icosan-7-yloxypropane-1,2-diol
SMILESCCCCCCCCCCCCCC(CCCCCC)OCC(O)CO
InChIInChI=1S/C23H48O3/c1-3-5-7-9-10-11-12-13-14-15-17-19-23(18-16-8-6-4-2)26-21-22(25)20-24/h22-25H,3-21H2,1-2H3
InChIKeyOSNDYZLEDNNHJI-UHFFFAOYSA-N
MW372.63 g/mol
LogP6.40
Rot. Bonds21

About 3-icosan-7-yloxypropane-1,2-diol

3-icosan-7-yloxypropane-1,2-diol (PubChem CID 22013131) has the molecular formula C23H48O3 and a molecular weight of 372.63 g/mol. Its IUPAC name is 3-icosan-7-yloxypropane-1,2-diol.

Molecular Properties

Compound Name3-icosan-7-yloxypropane-1,2-diol
PubChem CID22013131
Molecular FormulaC23H48O3
Molecular Weight372.63 g/mol
Exact Mass372.36
IUPAC Name3-icosan-7-yloxypropane-1,2-diol
SMILESCCCCCCCCCCCCCC(CCCCCC)OCC(O)CO
InChIInChI=1S/C23H48O3/c1-3-5-7-9-10-11-12-13-14-15-17-19-23(18-16-8-6-4-2)26-21-22(25)20-24/h22-25H,3-21H2,1-2H3
InChIKeyOSNDYZLEDNNHJI-UHFFFAOYSA-N
XLogP6.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.63
LogP ≤ 56.40
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-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
CID 10415697
4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
CID 175182849
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769
2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
CID 175115050
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862

Frequently Asked Questions

What is the IUPAC name of 3-icosan-7-yloxypropane-1,2-diol?
The IUPAC name of 3-icosan-7-yloxypropane-1,2-diol (CID 22013131) is 3-icosan-7-yloxypropane-1,2-diol.
What is the SMILES notation for 3-icosan-7-yloxypropane-1,2-diol?
The canonical SMILES for 3-icosan-7-yloxypropane-1,2-diol is CCCCCCCCCCCCCC(CCCCCC)OCC(O)CO.
What is the InChIKey of 3-icosan-7-yloxypropane-1,2-diol?
The InChIKey is OSNDYZLEDNNHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3/c1-3-5-7-9-10-11-12-13-14-15-17-19-23(18-16-8-6-4-2)26-21-22(25)20-24/h22-25H,3-21H2,1-2H3.
What are the key properties of 3-icosan-7-yloxypropane-1,2-diol?
3-icosan-7-yloxypropane-1,2-diol has a molecular weight of 372.63 g/mol, XLogP of 6.40, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icosan-7-yloxypropane-1,2-diol is sourced from PubChem (CID 22013131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).