[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate

C67H130O5 — CID 131758550

IUPAC[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H130O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h26,29,65H,4-25,27-28,30-64H2,1-3H3/b29-26-/t65-/m1/s1
InChIKeyBJLJAHPADCOIKF-FHQWLIJJSA-N
MW1015.77 g/mol
LogP22.92
Rot. Bonds63

About [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate

[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate (PubChem CID 131758550) has the molecular formula C67H130O5 and a molecular weight of 1015.77 g/mol. Its IUPAC name is [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
PubChem CID131758550
Molecular FormulaC67H130O5
Molecular Weight1015.77 g/mol
Exact Mass1014.99
IUPAC Name[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H130O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h26,29,65H,4-25,27-28,30-64H2,1-3H3/b29-26-/t65-/m1/s1
InChIKeyBJLJAHPADCOIKF-FHQWLIJJSA-N
XLogP22.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds63
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.77
LogP ≤ 522.92
H-Bond Donors ≤ 50
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 [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate with MolForge

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Related Compounds

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
(3-amino-2-octadecoxypropyl) octadec-9-enoate
CID 173259177
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (Z)-icos-11-enoate
CID 131761595
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131754945
[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131766203

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate?
The IUPAC name of [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate (CID 131758550) is [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate.
What is the SMILES notation for [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate?
The canonical SMILES for [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate?
The InChIKey is BJLJAHPADCOIKF-FHQWLIJJSA-N. The full InChI is InChI=1S/C67H130O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h26,29,65H,4-25,27-28,30-64H2,1-3H3/b29-26-/t65-/m1/s1.
What are the key properties of [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate?
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate has a molecular weight of 1015.77 g/mol, XLogP of 22.92, 63 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate is sourced from PubChem (CID 131758550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).