2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate

C49H92O6 — CID 165338796

IUPAC2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,46H,4-18,20-21,23-45H2,1-3H3/b22-19-
InChIKeyZYJIDQCQEPMGDZ-QOCHGBHMSA-N
MW777.27 g/mol
LogP15.42
Rot. Bonds44

About 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate

2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate (PubChem CID 165338796) has the molecular formula C49H92O6 and a molecular weight of 777.27 g/mol. Its IUPAC name is 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate
PubChem CID165338796
Molecular FormulaC49H92O6
Molecular Weight777.27 g/mol
Exact Mass776.69
IUPAC Name2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,46H,4-18,20-21,23-45H2,1-3H3/b22-19-
InChIKeyZYJIDQCQEPMGDZ-QOCHGBHMSA-N
XLogP15.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.27
LogP ≤ 515.42
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 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate?
The IUPAC name of 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate (CID 165338796) is 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate?
The canonical SMILES for 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate?
The InChIKey is ZYJIDQCQEPMGDZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,46H,4-18,20-21,23-45H2,1-3H3/b22-19-.
What are the key properties of 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate?
2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate has a molecular weight of 777.27 g/mol, XLogP of 15.42, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 165338796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).