[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate

C54H102O6 — CID 99649137

IUPAC[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h23,26,51H,4-22,24-25,27-50H2,1-3H3/b26-23-/t51-/m0/s1
InChIKeyDVUCRIHOLAYLAS-JNSIMECFSA-N
MW847.40 g/mol
LogP17.37
Rot. Bonds49

About [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate

[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate (PubChem CID 99649137) has the molecular formula C54H102O6 and a molecular weight of 847.40 g/mol. Its IUPAC name is [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate
PubChem CID99649137
Molecular FormulaC54H102O6
Molecular Weight847.40 g/mol
Exact Mass846.77
IUPAC Name[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h23,26,51H,4-22,24-25,27-50H2,1-3H3/b26-23-/t51-/m0/s1
InChIKeyDVUCRIHOLAYLAS-JNSIMECFSA-N
XLogP17.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.40
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate (CID 99649137) is [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate is CCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate?
The InChIKey is DVUCRIHOLAYLAS-JNSIMECFSA-N. The full InChI is InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h23,26,51H,4-22,24-25,27-50H2,1-3H3/b26-23-/t51-/m0/s1.
What are the key properties of [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate?
[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate has a molecular weight of 847.40 g/mol, XLogP of 17.37, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 99649137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).