[(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate

C59H106O4 — CID 88557637

IUPAC[(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CCC(CCC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H106O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)52-54-58(63-59(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55-53-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,58H,4-15,17-18,20-24,31-55H2,1-3H3/b19-16-,28-25-,29-26-,30-27-
InChIKeyKIADTRSHFLBZSH-KTKRTRQNSA-N
MW879.49 g/mol
LogP19.49
Rot. Bonds51

About [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate

[(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate (PubChem CID 88557637) has the molecular formula C59H106O4 and a molecular weight of 879.49 g/mol. Its IUPAC name is [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate
PubChem CID88557637
Molecular FormulaC59H106O4
Molecular Weight879.49 g/mol
Exact Mass878.81
IUPAC Name[(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CCC(CCC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H106O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)52-54-58(63-59(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55-53-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,58H,4-15,17-18,20-24,31-55H2,1-3H3/b19-16-,28-25-,29-26-,30-27-
InChIKeyKIADTRSHFLBZSH-KTKRTRQNSA-N
XLogP19.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.49
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate (CID 88557637) is [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)CCC(CCC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate?
The InChIKey is KIADTRSHFLBZSH-KTKRTRQNSA-N. The full InChI is InChI=1S/C59H106O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)52-54-58(63-59(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55-53-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,58H,4-15,17-18,20-24,31-55H2,1-3H3/b19-16-,28-25-,29-26-,30-27-.
What are the key properties of [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate?
[(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate has a molecular weight of 879.49 g/mol, XLogP of 19.49, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,32Z)-18,24-dioxohentetraconta-6,9,32-trien-21-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 88557637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).