2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene

C24H48O5 — CID 158413236

IUPAC2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
SMILESC=CC.CCCCCCCCCCCCCCCCC(O)C(=O)OCC(O)CO
InChIInChI=1S/C21H42O5.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)26-18-19(23)17-22;1-3-2/h19-20,22-24H,2-18H2,1H3;3H,1H2,2H3
InChIKeyGZOLTFIRJJHAFU-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.31
Rot. Bonds19

About 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene

2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene (PubChem CID 158413236) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
PubChem CID158413236
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
SMILESC=CC.CCCCCCCCCCCCCCCCC(O)C(=O)OCC(O)CO
InChIInChI=1S/C21H42O5.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)26-18-19(23)17-22;1-3-2/h19-20,22-24H,2-18H2,1H3;3H,1H2,2H3
InChIKeyGZOLTFIRJJHAFU-UHFFFAOYSA-N
XLogP5.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811797
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
CID 53470723
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene?
The IUPAC name of 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene (CID 158413236) is 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene.
What is the SMILES notation for 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene?
The canonical SMILES for 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene is C=CC.CCCCCCCCCCCCCCCCC(O)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene?
The InChIKey is GZOLTFIRJJHAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)26-18-19(23)17-22;1-3-2/h19-20,22-24H,2-18H2,1H3;3H,1H2,2H3.
What are the key properties of 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene?
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene has a molecular weight of 416.64 g/mol, XLogP of 5.31, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene is sourced from PubChem (CID 158413236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).