(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate

C39H72O5 — CID 54244514

IUPAC(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(O)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)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40H,3-10,12,14-16,18,20-36H2,1-2H3
InChIKeyQSHOZFIGMUOKTB-UHFFFAOYSA-N
MW621.00 g/mol
LogP11.51
Rot. Bonds34

About (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate

(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate (PubChem CID 54244514) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate.

Molecular Properties

Compound Name(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
PubChem CID54244514
Molecular FormulaC39H72O5
Molecular Weight621.00 g/mol
Exact Mass620.54
IUPAC Name(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(O)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)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40H,3-10,12,14-16,18,20-36H2,1-2H3
InChIKeyQSHOZFIGMUOKTB-UHFFFAOYSA-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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Related Compounds

(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
CID 131801797
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801731
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
CID 131801795
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801977
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131801992
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate?
The IUPAC name of (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate (CID 54244514) is (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate.
What is the SMILES notation for (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate?
The canonical SMILES for (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate?
The InChIKey is QSHOZFIGMUOKTB-UHFFFAOYSA-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)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40H,3-10,12,14-16,18,20-36H2,1-2H3.
What are the key properties of (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate?
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) 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 (2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate is sourced from PubChem (CID 54244514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).