2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate

C27H54O6 — CID 175115050

IUPAC2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCC(=O)OCCO)OCC(O)CO
InChIInChI=1S/C27H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26(33-24-25(30)23-29)19-16-13-14-17-20-27(31)32-22-21-28/h25-26,28-30H,2-24H2,1H3
InChIKeyOBGKFDMBRQIARI-UHFFFAOYSA-N
MW474.72 g/mol
LogP5.69
Rot. Bonds26

About 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate

2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate (PubChem CID 175115050) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate.

Molecular Properties

Compound Name2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
PubChem CID175115050
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Name2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCC(=O)OCCO)OCC(O)CO
InChIInChI=1S/C27H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26(33-24-25(30)23-29)19-16-13-14-17-20-27(31)32-22-21-28/h25-26,28-30H,2-24H2,1H3
InChIKeyOBGKFDMBRQIARI-UHFFFAOYSA-N
XLogP5.69
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
CID 175182849
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate
CID 101106649

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate?
The IUPAC name of 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate (CID 175115050) is 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate.
What is the SMILES notation for 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate?
The canonical SMILES for 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate is CCCCCCCCCCCCCCC(CCCCCCC(=O)OCCO)OCC(O)CO.
What is the InChIKey of 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate?
The InChIKey is OBGKFDMBRQIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26(33-24-25(30)23-29)19-16-13-14-17-20-27(31)32-22-21-28/h25-26,28-30H,2-24H2,1H3.
What are the key properties of 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate?
2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate has a molecular weight of 474.72 g/mol, XLogP of 5.69, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate is sourced from PubChem (CID 175115050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).