2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate

C47H89O6- — CID 171377182

IUPAC2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C25H48O4.C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,24,26-27H,2-8,11-23H2,1H3;9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b2*10-9+
InChIKeyMAXLUJIXFAEZAW-FJEDDJBMSA-M
MW750.22 g/mol
LogP12.81
Rot. Bonds41

About 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate

2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate (PubChem CID 171377182) has the molecular formula C47H89O6- and a molecular weight of 750.22 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
PubChem CID171377182
Molecular FormulaC47H89O6-
Molecular Weight750.22 g/mol
Exact Mass749.67
IUPAC Name2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C25H48O4.C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,24,26-27H,2-8,11-23H2,1H3;9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b2*10-9+
InChIKeyMAXLUJIXFAEZAW-FJEDDJBMSA-M
XLogP12.81
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.22
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium
CID 171377349
disodium;2,3-dihydroxypropyl octadec-9-enoate;dioxido(oxo)phosphanium
CID 57375664
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate (CID 171377182) is 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate?
The InChIKey is MAXLUJIXFAEZAW-FJEDDJBMSA-M. The full InChI is InChI=1S/C25H48O4.C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,24,26-27H,2-8,11-23H2,1H3;9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b2*10-9+.
What are the key properties of 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate?
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate has a molecular weight of 750.22 g/mol, XLogP of 12.81, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate is sourced from PubChem (CID 171377182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).