2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate

C57H106O6 — CID 165301718

IUPAC2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h23-24,26-27,54H,4-22,25,28-53H2,1-3H3/b26-23-,27-24-
InChIKeyUGFSYPFHKFAVSE-QXKKBDLUSA-N
MW887.47 g/mol
LogP18.32
Rot. Bonds51

About 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate

2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate (PubChem CID 165301718) has the molecular formula C57H106O6 and a molecular weight of 887.47 g/mol. Its IUPAC name is 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
PubChem CID165301718
Molecular FormulaC57H106O6
Molecular Weight887.47 g/mol
Exact Mass886.80
IUPAC Name2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h23-24,26-27,54H,4-22,25,28-53H2,1-3H3/b26-23-,27-24-
InChIKeyUGFSYPFHKFAVSE-QXKKBDLUSA-N
XLogP18.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.47
LogP ≤ 518.32
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
[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
[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate
CID 131759906

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate?
The IUPAC name of 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate (CID 165301718) is 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate.
What is the SMILES notation for 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate?
The canonical SMILES for 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate?
The InChIKey is UGFSYPFHKFAVSE-QXKKBDLUSA-N. The full InChI is InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h23-24,26-27,54H,4-22,25,28-53H2,1-3H3/b26-23-,27-24-.
What are the key properties of 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate?
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate has a molecular weight of 887.47 g/mol, XLogP of 18.32, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate is sourced from PubChem (CID 165301718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).