[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C38H68O6 — CID 157003817

IUPAC[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-23-27-31-37(41)43-33-36(40)34-44-38(42)32-28-24-20-22-26-30-35(39)29-25-21-18-10-8-6-4-2/h18,21,25,29,36,40H,3-17,19-20,22-24,26-28,30-34H2,1-2H3/b21-18-,29-25+/t36-/m0/s1
InChIKeyZADQRAMZXMZRHI-HATMPOLPSA-N
MW620.96 g/mol
LogP10.30
Rot. Bonds33

About [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 157003817) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
PubChem CID157003817
Molecular FormulaC38H68O6
Molecular Weight620.96 g/mol
Exact Mass620.50
IUPAC Name[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-23-27-31-37(41)43-33-36(40)34-44-38(42)32-28-24-20-22-26-30-35(39)29-25-21-18-10-8-6-4-2/h18,21,25,29,36,40H,3-17,19-20,22-24,26-28,30-34H2,1-2H3/b21-18-,29-25+/t36-/m0/s1
InChIKeyZADQRAMZXMZRHI-HATMPOLPSA-N
XLogP10.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate
CID 162989792
[(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157002607
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157003601
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157003231
[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157002819
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157004228
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
CID 71327547
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The IUPAC name of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 157003817) is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.
What is the SMILES notation for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The canonical SMILES for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The InChIKey is ZADQRAMZXMZRHI-HATMPOLPSA-N. The full InChI is InChI=1S/C38H68O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-23-27-31-37(41)43-33-36(40)34-44-38(42)32-28-24-20-22-26-30-35(39)29-25-21-18-10-8-6-4-2/h18,21,25,29,36,40H,3-17,19-20,22-24,26-28,30-34H2,1-2H3/b21-18-,29-25+/t36-/m0/s1.
What are the key properties of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 620.96 g/mol, XLogP of 10.30, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 157003817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).