[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate

C60H114O6 — CID 56939971

IUPAC[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H114O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h29,32,57H,4-28,30-31,33-56H2,1-3H3/b32-29-/t57-/m1/s1
InChIKeyVLPNNXCGQXVDNH-NKZWJDRPSA-N
MW931.57 g/mol
LogP19.72
Rot. Bonds55

About [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate

[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate (PubChem CID 56939971) has the molecular formula C60H114O6 and a molecular weight of 931.57 g/mol. Its IUPAC name is [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate
PubChem CID56939971
Molecular FormulaC60H114O6
Molecular Weight931.57 g/mol
Exact Mass930.86
IUPAC Name[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H114O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h29,32,57H,4-28,30-31,33-56H2,1-3H3/b32-29-/t57-/m1/s1
InChIKeyVLPNNXCGQXVDNH-NKZWJDRPSA-N
XLogP19.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.57
LogP ≤ 519.72
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 [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate 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 [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate?
The IUPAC name of [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate (CID 56939971) is [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate?
The InChIKey is VLPNNXCGQXVDNH-NKZWJDRPSA-N. The full InChI is InChI=1S/C60H114O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h29,32,57H,4-28,30-31,33-56H2,1-3H3/b32-29-/t57-/m1/s1.
What are the key properties of [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate?
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate has a molecular weight of 931.57 g/mol, XLogP of 19.72, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 56939971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).