3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione

C26H40O4 — CID 176945788

IUPAC3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
SMILESCCCCCC(/C=C/C=C\CCCCCCCC(=O)C1CCC1)C1CC(=O)OC1=O
InChIInChI=1S/C26H40O4/c1-2-3-11-15-21(23-20-25(28)30-26(23)29)16-12-9-7-5-4-6-8-10-13-19-24(27)22-17-14-18-22/h7,9,12,16,21-23H,2-6,8,10-11,13-15,17-20H2,1H3/b9-7-,16-12+
InChIKeyVICPNUOGEYWZCP-KOLAHXGDSA-N
MW416.60 g/mol
LogP6.48
Rot. Bonds16

About 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione

3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione (PubChem CID 176945788) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
PubChem CID176945788
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
SMILESCCCCCC(/C=C/C=C\CCCCCCCC(=O)C1CCC1)C1CC(=O)OC1=O
InChIInChI=1S/C26H40O4/c1-2-3-11-15-21(23-20-25(28)30-26(23)29)16-12-9-7-5-4-6-8-10-13-19-24(27)22-17-14-18-22/h7,9,12,16,21-23H,2-6,8,10-11,13-15,17-20H2,1H3/b9-7-,16-12+
InChIKeyVICPNUOGEYWZCP-KOLAHXGDSA-N
XLogP6.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione with MolForge

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Related Compounds

3-[(7E,9Z)-18-cyclopropyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945760
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
CID 59779248
3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione
CID 90440247
1-cyclobutyldodecan-1-one
CID 115811550
3-octadecan-8-yloxolane-2,5-dione
CID 150546786
9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
CID 91219426
11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
CID 72526188
3-tridec-8-en-6-yloxolane-2,5-dione
CID 88684953
3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
CID 157064477
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856

Frequently Asked Questions

What is the IUPAC name of 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione?
The IUPAC name of 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione (CID 176945788) is 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione is CCCCCC(/C=C/C=C\CCCCCCCC(=O)C1CCC1)C1CC(=O)OC1=O.
What is the InChIKey of 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione?
The InChIKey is VICPNUOGEYWZCP-KOLAHXGDSA-N. The full InChI is InChI=1S/C26H40O4/c1-2-3-11-15-21(23-20-25(28)30-26(23)29)16-12-9-7-5-4-6-8-10-13-19-24(27)22-17-14-18-22/h7,9,12,16,21-23H,2-6,8,10-11,13-15,17-20H2,1H3/b9-7-,16-12+.
What are the key properties of 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione?
3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione has a molecular weight of 416.60 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione is sourced from PubChem (CID 176945788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).