3-[(Z)-docos-13-enoyl]oxolane-2,5-dione

C26H44O4 — CID 175125548

IUPAC3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)23-22-25(28)30-26(23)29/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKeyFFSAHIRJEXGKOZ-KTKRTIGZSA-N
MW420.63 g/mol
LogP7.24
Rot. Bonds20

About 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione

3-[(Z)-docos-13-enoyl]oxolane-2,5-dione (PubChem CID 175125548) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
PubChem CID175125548
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)23-22-25(28)30-26(23)29/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKeyFFSAHIRJEXGKOZ-KTKRTIGZSA-N
XLogP7.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.24
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
3-docos-2-enyloxolane-2,5-dione
CID 88737726
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-octadec-2-enylsulfanyloxolane-2,5-dione
CID 173338234
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione?
The IUPAC name of 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione (CID 175125548) is 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C1CC(=O)OC1=O.
What is the InChIKey of 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione?
The InChIKey is FFSAHIRJEXGKOZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)23-22-25(28)30-26(23)29/h9-10,23H,2-8,11-22H2,1H3/b10-9-.
What are the key properties of 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione?
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione has a molecular weight of 420.63 g/mol, XLogP of 7.24, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-docos-13-enoyl]oxolane-2,5-dione is sourced from PubChem (CID 175125548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).