3-(20-methylhenicosan-5-yloxy)propane-1,2-diol

C25H52O3 — CID 88620635

IUPAC3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
SMILESCCCCC(CCCCCCCCCCCCCCC(C)C)OCC(O)CO
InChIInChI=1S/C25H52O3/c1-4-5-19-25(28-22-24(27)21-26)20-17-15-13-11-9-7-6-8-10-12-14-16-18-23(2)3/h23-27H,4-22H2,1-3H3
InChIKeyAEQSRSXWZJFUTF-UHFFFAOYSA-N
MW400.69 g/mol
LogP7.03
Rot. Bonds22

About 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol

3-(20-methylhenicosan-5-yloxy)propane-1,2-diol (PubChem CID 88620635) has the molecular formula C25H52O3 and a molecular weight of 400.69 g/mol. Its IUPAC name is 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
PubChem CID88620635
Molecular FormulaC25H52O3
Molecular Weight400.69 g/mol
Exact Mass400.39
IUPAC Name3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
SMILESCCCCC(CCCCCCCCCCCCCCC(C)C)OCC(O)CO
InChIInChI=1S/C25H52O3/c1-4-5-19-25(28-22-24(27)21-26)20-17-15-13-11-9-7-6-8-10-12-14-16-18-23(2)3/h23-27H,4-22H2,1-3H3
InChIKeyAEQSRSXWZJFUTF-UHFFFAOYSA-N
XLogP7.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.03
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-icosan-7-yloxypropane-1,2-diol
CID 22013131
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
CID 10415697
2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
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
(2S)-24-methylpentacosane-1,2-diol
CID 162845743
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
1-(1-hydroxypropan-2-yloxy)decan-2-ol
CID 160879010

Frequently Asked Questions

What is the IUPAC name of 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol?
The IUPAC name of 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol (CID 88620635) is 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol.
What is the SMILES notation for 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol?
The canonical SMILES for 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol is CCCCC(CCCCCCCCCCCCCCC(C)C)OCC(O)CO.
What is the InChIKey of 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol?
The InChIKey is AEQSRSXWZJFUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O3/c1-4-5-19-25(28-22-24(27)21-26)20-17-15-13-11-9-7-6-8-10-12-14-16-18-23(2)3/h23-27H,4-22H2,1-3H3.
What are the key properties of 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol?
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol has a molecular weight of 400.69 g/mol, XLogP of 7.03, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(20-methylhenicosan-5-yloxy)propane-1,2-diol is sourced from PubChem (CID 88620635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).