9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid

C40H70O7 — CID 91219426

IUPAC9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
SMILESCCCCCC=CCCC(CCCCCCCC)OOC(C=CCCCCC)CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C40H70O7/c1-4-7-10-13-15-20-24-29-35(28-23-19-14-11-8-5-2)46-47-36(30-25-17-12-9-6-3)32-34(37-33-39(43)45-40(37)44)27-22-18-16-21-26-31-38(41)42/h15,20,25,30,34-37H,4-14,16-19,21-24,26-29,31-33H2,1-3H3,(H,41,42)
InChIKeyBNRPTQLGLUGHOF-UHFFFAOYSA-N
MW662.99 g/mol
LogP11.39
Rot. Bonds33

About 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid

9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid (PubChem CID 91219426) has the molecular formula C40H70O7 and a molecular weight of 662.99 g/mol. Its IUPAC name is 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid.

Molecular Properties

Compound Name9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
PubChem CID91219426
Molecular FormulaC40H70O7
Molecular Weight662.99 g/mol
Exact Mass662.51
IUPAC Name9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
SMILESCCCCCC=CCCC(CCCCCCCC)OOC(C=CCCCCC)CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C40H70O7/c1-4-7-10-13-15-20-24-29-35(28-23-19-14-11-8-5-2)46-47-36(30-25-17-12-9-6-3)32-34(37-33-39(43)45-40(37)44)27-22-18-16-21-26-31-38(41)42/h15,20,25,30,34-37H,4-14,16-19,21-24,26-29,31-33H2,1-3H3,(H,41,42)
InChIKeyBNRPTQLGLUGHOF-UHFFFAOYSA-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'}

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Launch Full Analysis

Related Compounds

11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
CID 72526188
(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 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid?
The IUPAC name of 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid (CID 91219426) is 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid.
What is the SMILES notation for 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid?
The canonical SMILES for 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid is CCCCCC=CCCC(CCCCCCCC)OOC(C=CCCCCC)CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O.
What is the InChIKey of 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid?
The InChIKey is BNRPTQLGLUGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O7/c1-4-7-10-13-15-20-24-29-35(28-23-19-14-11-8-5-2)46-47-36(30-25-17-12-9-6-3)32-34(37-33-39(43)45-40(37)44)27-22-18-16-21-26-31-38(41)42/h15,20,25,30,34-37H,4-14,16-19,21-24,26-29,31-33H2,1-3H3,(H,41,42).
What are the key properties of 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid?
9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-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 9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid is sourced from PubChem (CID 91219426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).