11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate

C21H39O6- — CID 91757308

IUPAC11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
SMILESCCCCCCC(CCCCCCCCCC(=O)[O-])C(=O)OCC(O)CO
InChIInChI=1S/C21H40O6/c1-2-3-4-10-13-18(21(26)27-17-19(23)16-22)14-11-8-6-5-7-9-12-15-20(24)25/h18-19,22-23H,2-17H2,1H3,(H,24,25)/p-1
InChIKeyYWHITOKQSMJXEA-UHFFFAOYSA-M
MW387.54 g/mol
LogP2.73
Rot. Bonds19

About 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate

11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate (PubChem CID 91757308) has the molecular formula C21H39O6- and a molecular weight of 387.54 g/mol. Its IUPAC name is 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate.

Molecular Properties

Compound Name11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
PubChem CID91757308
Molecular FormulaC21H39O6-
Molecular Weight387.54 g/mol
Exact Mass387.28
IUPAC Name11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
SMILESCCCCCCC(CCCCCCCCCC(=O)[O-])C(=O)OCC(O)CO
InChIInChI=1S/C21H40O6/c1-2-3-4-10-13-18(21(26)27-17-19(23)16-22)14-11-8-6-5-7-9-12-15-20(24)25/h18-19,22-23H,2-17H2,1H3,(H,24,25)/p-1
InChIKeyYWHITOKQSMJXEA-UHFFFAOYSA-M
XLogP2.73
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 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
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
CID 174863186
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
CID 171377182
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate?
The IUPAC name of 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate (CID 91757308) is 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate.
What is the SMILES notation for 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate?
The canonical SMILES for 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate is CCCCCCC(CCCCCCCCCC(=O)[O-])C(=O)OCC(O)CO.
What is the InChIKey of 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate?
The InChIKey is YWHITOKQSMJXEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H40O6/c1-2-3-4-10-13-18(21(26)27-17-19(23)16-22)14-11-8-6-5-7-9-12-15-20(24)25/h18-19,22-23H,2-17H2,1H3,(H,24,25)/p-1.
What are the key properties of 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate?
11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate has a molecular weight of 387.54 g/mol, XLogP of 2.73, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate is sourced from PubChem (CID 91757308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).