[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate

C62H118O6 — CID 165214447

IUPAC[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h18,21,59H,4-17,19-20,22-58H2,1-3H3/b21-18-
InChIKeyGEMOOQLAPRRGQB-UZYVYHOESA-N
MW959.62 g/mol
LogP20.50
Rot. Bonds57

About [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate

[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate (PubChem CID 165214447) has the molecular formula C62H118O6 and a molecular weight of 959.62 g/mol. Its IUPAC name is [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate.

Molecular Properties

Compound Name[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
PubChem CID165214447
Molecular FormulaC62H118O6
Molecular Weight959.62 g/mol
Exact Mass958.89
IUPAC Name[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h18,21,59H,4-17,19-20,22-58H2,1-3H3/b21-18-
InChIKeyGEMOOQLAPRRGQB-UZYVYHOESA-N
XLogP20.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.62
LogP ≤ 520.50
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'}

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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 [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?
The IUPAC name of [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate (CID 165214447) is [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate.
What is the SMILES notation for [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?
The canonical SMILES for [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?
The InChIKey is GEMOOQLAPRRGQB-UZYVYHOESA-N. The full InChI is InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h18,21,59H,4-17,19-20,22-58H2,1-3H3/b21-18-.
What are the key properties of [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?
[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate has a molecular weight of 959.62 g/mol, XLogP of 20.50, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 165214447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).