2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate

C57H102O6 — CID 91284581

IUPAC2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate
SMILESCCCCCC=CCC=CCCCCCCC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(60)57(56(62)63-52-53(59)51-58,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)55(61)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,53,58-59H,4-17,19-20,22-24,30-31,33-52H2,1-3H3
InChIKeyTXLCNWCLNQHGBQ-UHFFFAOYSA-N
MW883.44 g/mol
LogP16.51
Rot. Bonds49

About 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate

2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate (PubChem CID 91284581) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate
PubChem CID91284581
Molecular FormulaC57H102O6
Molecular Weight883.44 g/mol
Exact Mass882.77
IUPAC Name2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate
SMILESCCCCCC=CCC=CCCCCCCC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(60)57(56(62)63-52-53(59)51-58,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)55(61)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,53,58-59H,4-17,19-20,22-24,30-31,33-52H2,1-3H3
InChIKeyTXLCNWCLNQHGBQ-UHFFFAOYSA-N
XLogP16.51
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.44
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
CID 95049181
O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate
CID 87967535
O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate
CID 87967448
[(2S)-2,3-dihydroxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134734696
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
[(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 (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate?
The IUPAC name of 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate (CID 91284581) is 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate is CCCCCC=CCC=CCCCCCCC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate?
The InChIKey is TXLCNWCLNQHGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(60)57(56(62)63-52-53(59)51-58,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)55(61)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,53,58-59H,4-17,19-20,22-24,30-31,33-52H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate?
2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate has a molecular weight of 883.44 g/mol, XLogP of 16.51, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate is sourced from PubChem (CID 91284581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).