[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate

C53H102O5 — CID 131755697

IUPAC[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)50-58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1
InChIKeyNFYVLCIMBINRFO-FECCDXIYSA-N
MW819.39 g/mol
LogP17.46
Rot. Bonds49

About [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate (PubChem CID 131755697) has the molecular formula C53H102O5 and a molecular weight of 819.39 g/mol. Its IUPAC name is [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
PubChem CID131755697
Molecular FormulaC53H102O5
Molecular Weight819.39 g/mol
Exact Mass818.77
IUPAC Name[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)50-58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1
InChIKeyNFYVLCIMBINRFO-FECCDXIYSA-N
XLogP17.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.39
LogP ≤ 517.46
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'}

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Related Compounds

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(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-[(Z)-octadec-9-enoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131761050

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate?
The IUPAC name of [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate (CID 131755697) is [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate?
The InChIKey is NFYVLCIMBINRFO-FECCDXIYSA-N. The full InChI is InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)50-58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1.
What are the key properties of [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate?
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate has a molecular weight of 819.39 g/mol, XLogP of 17.46, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate is sourced from PubChem (CID 131755697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).