[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate

C52H98O6 — CID 138295647

IUPAC[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h17,20,49H,4-16,18-19,21-48H2,1-3H3/b20-17-
InChIKeyXFTVVRHSJKIMDE-JZJYNLBNSA-N
MW819.35 g/mol
LogP16.59
Rot. Bonds47

About [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate (PubChem CID 138295647) has the molecular formula C52H98O6 and a molecular weight of 819.35 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
PubChem CID138295647
Molecular FormulaC52H98O6
Molecular Weight819.35 g/mol
Exact Mass818.74
IUPAC Name[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h17,20,49H,4-16,18-19,21-48H2,1-3H3/b20-17-
InChIKeyXFTVVRHSJKIMDE-JZJYNLBNSA-N
XLogP16.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 516.59
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-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?
The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate (CID 138295647) is [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate.
What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?
The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?
The InChIKey is XFTVVRHSJKIMDE-JZJYNLBNSA-N. The full InChI is InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h17,20,49H,4-16,18-19,21-48H2,1-3H3/b20-17-.
What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?
[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate has a molecular weight of 819.35 g/mol, XLogP of 16.59, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate is sourced from PubChem (CID 138295647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).