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

C57H104O9 — CID 11764524

IUPAC2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1
InChIKeyZEMPKEQAKRGZGQ-VBJOUPRGSA-N
MW933.45 g/mol
LogP15.01
Rot. Bonds50

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

2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 11764524) has the molecular formula C57H104O9 and a molecular weight of 933.45 g/mol. Its IUPAC name is 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID11764524
Molecular FormulaC57H104O9
Molecular Weight933.45 g/mol
Exact Mass932.77
IUPAC Name2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1
InChIKeyZEMPKEQAKRGZGQ-VBJOUPRGSA-N
XLogP15.01
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.45
LogP ≤ 515.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 11764524) is 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is ZEMPKEQAKRGZGQ-VBJOUPRGSA-N. The full InChI is InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1.
What are the key properties of 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 933.45 g/mol, XLogP of 15.01, 50 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 11764524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).