[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

C39H72O5 — CID 6441562

IUPAC[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1
InChIKeyAJMZUFBKADIAKC-SKTOPKGQSA-N
MW621.00 g/mol
LogP11.51
Rot. Bonds34

About [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate (PubChem CID 6441562) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
PubChem CID6441562
Molecular FormulaC39H72O5
Molecular Weight621.00 g/mol
Exact Mass620.54
IUPAC Name[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1
InChIKeyAJMZUFBKADIAKC-SKTOPKGQSA-N
XLogP11.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate (CID 6441562) is [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate?
The InChIKey is AJMZUFBKADIAKC-SKTOPKGQSA-N. The full InChI is InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate?
[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate has a molecular weight of 621.00 g/mol, XLogP of 11.51, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 6441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).