9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid

C22H36O5 — CID 72559719

IUPAC9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
SMILESCCCCCCCC=CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-14-18(19-17-21(25)27-22(19)26)15-12-9-7-10-13-16-20(23)24/h11,14,18-19H,2-10,12-13,15-17H2,1H3,(H,23,24)
InChIKeyIVBRLHCZBZYQSY-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.42
Rot. Bonds16

About 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid

9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid (PubChem CID 72559719) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid.

Molecular Properties

Compound Name9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
PubChem CID72559719
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
SMILESCCCCCCCC=CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O
InChIInChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-14-18(19-17-21(25)27-22(19)26)15-12-9-7-10-13-16-20(23)24/h11,14,18-19H,2-10,12-13,15-17H2,1H3,(H,23,24)
InChIKeyIVBRLHCZBZYQSY-UHFFFAOYSA-N
XLogP5.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
CID 59779248
3-[(7E,9Z)-18-cyclopropyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945760
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
3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945788
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione
CID 90440247
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
9-methylnonadec-10-enoic acid
CID 57288184
3-octadecan-8-yloxolane-2,5-dione
CID 150546786

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid?
The IUPAC name of 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid (CID 72559719) is 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid.
What is the SMILES notation for 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid?
The canonical SMILES for 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid is CCCCCCCC=CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O.
What is the InChIKey of 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid?
The InChIKey is IVBRLHCZBZYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-14-18(19-17-21(25)27-22(19)26)15-12-9-7-10-13-16-20(23)24/h11,14,18-19H,2-10,12-13,15-17H2,1H3,(H,23,24).
What are the key properties of 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid?
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 5.42, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid is sourced from PubChem (CID 72559719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).