(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C48H88O5 — CID 164504879

IUPAC(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
SMILESCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H88O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,46,49H,3-14,16,18,21,24-45H2,1-2H3/b17-15-,20-19-,23-22-
InChIKeyZOVZXCLUFUPCPF-URPFAVNPSA-N
MW745.23 g/mol
LogP14.80
Rot. Bonds42

About (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 164504879) has the molecular formula C48H88O5 and a molecular weight of 745.23 g/mol. Its IUPAC name is (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

Compound Name(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
PubChem CID164504879
Molecular FormulaC48H88O5
Molecular Weight745.23 g/mol
Exact Mass744.66
IUPAC Name(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
SMILESCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H88O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,46,49H,3-14,16,18,21,24-45H2,1-2H3/b17-15-,20-19-,23-22-
InChIKeyZOVZXCLUFUPCPF-URPFAVNPSA-N
XLogP14.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.23
LogP ≤ 514.80
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'}

Analyze (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478390
(1-hydroxy-3-tridecanoyloxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
CID 138211378
(1-dodecanoyloxy-3-hydroxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138212469
(1-hydroxy-3-nonadecanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138132206
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134776609
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
CID 134724935
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
CID 162810939
[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
CID 163078626
[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
CID 134751030
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53478222
[(2S)-1-hydroxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-7,10,13,16-tetraenoate
CID 162999472
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate
CID 134777751

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?
The IUPAC name of (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 164504879) is (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.
What is the SMILES notation for (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?
The canonical SMILES for (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?
The InChIKey is ZOVZXCLUFUPCPF-URPFAVNPSA-N. The full InChI is InChI=1S/C48H88O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,46,49H,3-14,16,18,21,24-45H2,1-2H3/b17-15-,20-19-,23-22-.
What are the key properties of (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 745.23 g/mol, XLogP of 14.80, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 164504879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).