2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate

C67H124O6 — CID 165271613

IUPAC2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
InChIInChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28-30,32-33,64H,4-24,26-27,31,34-63H2,1-3H3/b28-25-,32-29-,33-30-
InChIKeyOXVHAMRVLCJQLJ-VIQPPDTNSA-N
MW1025.72 g/mol
LogP22.00
Rot. Bonds60

About 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate

2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate (PubChem CID 165271613) has the molecular formula C67H124O6 and a molecular weight of 1025.72 g/mol. Its IUPAC name is 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate
PubChem CID165271613
Molecular FormulaC67H124O6
Molecular Weight1025.72 g/mol
Exact Mass1024.94
IUPAC Name2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
InChIInChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28-30,32-33,64H,4-24,26-27,31,34-63H2,1-3H3/b28-25-,32-29-,33-30-
InChIKeyOXVHAMRVLCJQLJ-VIQPPDTNSA-N
XLogP22.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.72
LogP ≤ 522.00
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 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate 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 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate?
The IUPAC name of 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate (CID 165271613) is 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate.
What is the SMILES notation for 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate?
The canonical SMILES for 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate?
The InChIKey is OXVHAMRVLCJQLJ-VIQPPDTNSA-N. The full InChI is InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28-30,32-33,64H,4-24,26-27,31,34-63H2,1-3H3/b28-25-,32-29-,33-30-.
What are the key properties of 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate?
2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate has a molecular weight of 1025.72 g/mol, XLogP of 22.00, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate is sourced from PubChem (CID 165271613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).