2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate

C63H110O12 — CID 22833298

IUPAC2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1
InChIKeyRIXCYAQOGLLEIU-UINBUCCLSA-N
MW1059.56 g/mol
LogP16.72
Rot. Bonds53

About 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate

2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate (PubChem CID 22833298) has the molecular formula C63H110O12 and a molecular weight of 1059.56 g/mol. Its IUPAC name is 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate.

Molecular Properties

Compound Name2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate
PubChem CID22833298
Molecular FormulaC63H110O12
Molecular Weight1059.56 g/mol
Exact Mass1058.80
IUPAC Name2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1
InChIKeyRIXCYAQOGLLEIU-UINBUCCLSA-N
XLogP16.72
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.56
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The IUPAC name of 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate (CID 22833298) is 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate.
What is the SMILES notation for 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The canonical SMILES for 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The InChIKey is RIXCYAQOGLLEIU-UINBUCCLSA-N. The full InChI is InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1.
What are the key properties of 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate has a molecular weight of 1059.56 g/mol, XLogP of 16.72, 53 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate is sourced from PubChem (CID 22833298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).