2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate

C24H46O4 — CID 87556973

IUPAC2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
SMILESC=CCC(CCCCCCCCCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(18-4-2)24(27)28-21-23(26)20-25/h4,22-23,25-26H,2-3,5-21H2,1H3
InChIKeyGITHORRWENCHFU-UHFFFAOYSA-N
MW398.63 g/mol
LogP5.95
Rot. Bonds21

About 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate

2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate (PubChem CID 87556973) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
PubChem CID87556973
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
SMILESC=CCC(CCCCCCCCCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(18-4-2)24(27)28-21-23(26)20-25/h4,22-23,25-26H,2-3,5-21H2,1H3
InChIKeyGITHORRWENCHFU-UHFFFAOYSA-N
XLogP5.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
CID 91757308
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
2-prop-2-enyloctadecanoic acid
CID 54468209
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate (CID 87556973) is 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate is C=CCC(CCCCCCCCCCCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate?
The InChIKey is GITHORRWENCHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(18-4-2)24(27)28-21-23(26)20-25/h4,22-23,25-26H,2-3,5-21H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate?
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate has a molecular weight of 398.63 g/mol, XLogP of 5.95, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate is sourced from PubChem (CID 87556973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).