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

C56H106O6 — CID 165317082

IUPAC[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h23,26,53H,4-22,24-25,27-52H2,1-3H3/b26-23-
InChIKeyWPQDYXXYZMCSGM-RWEWTDSWSA-N
MW875.46 g/mol
LogP18.16
Rot. Bonds51

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

[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate (PubChem CID 165317082) has the molecular formula C56H106O6 and a molecular weight of 875.46 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate
PubChem CID165317082
Molecular FormulaC56H106O6
Molecular Weight875.46 g/mol
Exact Mass874.80
IUPAC Name[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h23,26,53H,4-22,24-25,27-52H2,1-3H3/b26-23-
InChIKeyWPQDYXXYZMCSGM-RWEWTDSWSA-N
XLogP18.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.46
LogP ≤ 518.16
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 [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] 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 [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate?
The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate (CID 165317082) is [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate?
The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate?
The InChIKey is WPQDYXXYZMCSGM-RWEWTDSWSA-N. The full InChI is InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h23,26,53H,4-22,24-25,27-52H2,1-3H3/b26-23-.
What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate?
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate has a molecular weight of 875.46 g/mol, XLogP of 18.16, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 165317082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).