(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid

C40H70O7 — CID 59779248

IUPAC(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
SMILESCCCCC/C=C/C(CCCCCCCCCC(=O)O)OOC(/C=C/CCCCC)CC(CCCCCCCC)C1CC(=O)OC1=O
InChIInChI=1S/C40H70O7/c1-4-7-10-13-19-22-27-34(37-33-39(43)45-40(37)44)32-36(30-25-18-12-9-6-3)47-46-35(28-23-17-11-8-5-2)29-24-20-15-14-16-21-26-31-38(41)42/h23,25,28,30,34-37H,4-22,24,26-27,29,31-33H2,1-3H3,(H,41,42)/b28-23+,30-25+
InChIKeyHKZOBBUZVFASPH-KOCSBAANSA-N
MW662.99 g/mol
LogP11.39
Rot. Bonds33

About (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid

(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid (PubChem CID 59779248) has the molecular formula C40H70O7 and a molecular weight of 662.99 g/mol. Its IUPAC name is (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid.

Molecular Properties

Compound Name(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
PubChem CID59779248
Molecular FormulaC40H70O7
Molecular Weight662.99 g/mol
Exact Mass662.51
IUPAC Name(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
SMILESCCCCC/C=C/C(CCCCCCCCCC(=O)O)OOC(/C=C/CCCCC)CC(CCCCCCCC)C1CC(=O)OC1=O
InChIInChI=1S/C40H70O7/c1-4-7-10-13-19-22-27-34(37-33-39(43)45-40(37)44)32-36(30-25-18-12-9-6-3)47-46-35(28-23-17-11-8-5-2)29-24-20-15-14-16-21-26-31-38(41)42/h23,25,28,30,34-37H,4-22,24,26-27,29,31-33H2,1-3H3,(H,41,42)/b28-23+,30-25+
InChIKeyHKZOBBUZVFASPH-KOCSBAANSA-N
XLogP11.39
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.99
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid with MolForge

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Related Compounds

11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
CID 72526188
9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
CID 91219426
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid
CID 72559724
3-octadecan-8-yloxolane-2,5-dione
CID 150546786
3-tridec-8-en-6-yloxolane-2,5-dione
CID 88684953
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-octadecanoyloxyhexadec-9-enoic acid
CID 138144670

Frequently Asked Questions

What is the IUPAC name of (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid?
The IUPAC name of (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid (CID 59779248) is (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid.
What is the SMILES notation for (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid?
The canonical SMILES for (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid is CCCCC/C=C/C(CCCCCCCCCC(=O)O)OOC(/C=C/CCCCC)CC(CCCCCCCC)C1CC(=O)OC1=O.
What is the InChIKey of (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid?
The InChIKey is HKZOBBUZVFASPH-KOCSBAANSA-N. The full InChI is InChI=1S/C40H70O7/c1-4-7-10-13-19-22-27-34(37-33-39(43)45-40(37)44)32-36(30-25-18-12-9-6-3)47-46-35(28-23-17-11-8-5-2)29-24-20-15-14-16-21-26-31-38(41)42/h23,25,28,30,34-37H,4-22,24,26-27,29,31-33H2,1-3H3,(H,41,42)/b28-23+,30-25+.
What are the key properties of (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid?
(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid has a molecular weight of 662.99 g/mol, XLogP of 11.39, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid is sourced from PubChem (CID 59779248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).