2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate

C60H110O6 — CID 6436686

IUPAC2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-
InChIKeyBTGGRPUPMPLZNT-PGEUSFDPSA-N
MW927.53 g/mol
LogP19.12
Rot. Bonds52

About 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate

2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate (PubChem CID 6436686) has the molecular formula C60H110O6 and a molecular weight of 927.53 g/mol. Its IUPAC name is 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate
PubChem CID6436686
Molecular FormulaC60H110O6
Molecular Weight927.53 g/mol
Exact Mass926.83
IUPAC Name2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-
InChIKeyBTGGRPUPMPLZNT-PGEUSFDPSA-N
XLogP19.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.53
LogP ≤ 519.12
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate?
The IUPAC name of 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate (CID 6436686) is 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate?
The canonical SMILES for 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate?
The InChIKey is BTGGRPUPMPLZNT-PGEUSFDPSA-N. The full InChI is InChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-.
What are the key properties of 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate?
2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate has a molecular weight of 927.53 g/mol, XLogP of 19.12, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).