11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid

C40H68O9 — CID 72526188

IUPAC11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
SMILESCCCCCC=CCCC(CCCCCCCC(=O)O)OOC(C=CCCCCC)CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C40H68O9/c1-3-5-7-9-10-15-20-26-34(27-21-16-12-18-24-30-38(43)44)48-49-35(28-22-13-8-6-4-2)31-33(36-32-39(45)47-40(36)46)25-19-14-11-17-23-29-37(41)42/h10,15,22,28,33-36H,3-9,11-14,16-21,23-27,29-32H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyNIZRSYLGWRNPHH-UHFFFAOYSA-N
MW692.97 g/mol
LogP10.45
Rot. Bonds34

About 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid

11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid (PubChem CID 72526188) has the molecular formula C40H68O9 and a molecular weight of 692.97 g/mol. Its IUPAC name is 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid.

Molecular Properties

Compound Name11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
PubChem CID72526188
Molecular FormulaC40H68O9
Molecular Weight692.97 g/mol
Exact Mass692.49
IUPAC Name11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
SMILESCCCCCC=CCCC(CCCCCCCC(=O)O)OOC(C=CCCCCC)CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C40H68O9/c1-3-5-7-9-10-15-20-26-34(27-21-16-12-18-24-30-38(43)44)48-49-35(28-22-13-8-6-4-2)31-33(36-32-39(45)47-40(36)46)25-19-14-11-17-23-29-37(41)42/h10,15,22,28,33-36H,3-9,11-14,16-21,23-27,29-32H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyNIZRSYLGWRNPHH-UHFFFAOYSA-N
XLogP10.45
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
CID 91219426
(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
CID 59779248
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
3-tridec-8-en-6-yloxolane-2,5-dione
CID 88684953
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-[(7E,9Z)-18-cyclopropyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945760
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945788
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887
(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238

Frequently Asked Questions

What is the IUPAC name of 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid?
The IUPAC name of 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid (CID 72526188) is 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid.
What is the SMILES notation for 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid?
The canonical SMILES for 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid is CCCCCC=CCCC(CCCCCCCC(=O)O)OOC(C=CCCCCC)CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O.
What is the InChIKey of 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid?
The InChIKey is NIZRSYLGWRNPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68O9/c1-3-5-7-9-10-15-20-26-34(27-21-16-12-18-24-30-38(43)44)48-49-35(28-22-13-8-6-4-2)31-33(36-32-39(45)47-40(36)46)25-19-14-11-17-23-29-37(41)42/h10,15,22,28,33-36H,3-9,11-14,16-21,23-27,29-32H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid?
11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid has a molecular weight of 692.97 g/mol, XLogP of 10.45, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid is sourced from PubChem (CID 72526188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).