3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione

C20H34O3 — CID 118424588

IUPAC3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione
SMILESCCCCCCC/C=C(\CCCCCC)CC1CC(=O)OC1=O
InChIInChI=1S/C20H34O3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)15-18-16-19(21)23-20(18)22/h14,18H,3-13,15-16H2,1-2H3/b17-14+
InChIKeyMXSWJBZBDCVWEW-SAPNQHFASA-N
MW322.49 g/mol
LogP5.72
Rot. Bonds13

About 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione

3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione (PubChem CID 118424588) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione
PubChem CID118424588
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione
SMILESCCCCCCC/C=C(\CCCCCC)CC1CC(=O)OC1=O
InChIInChI=1S/C20H34O3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)15-18-16-19(21)23-20(18)22/h14,18H,3-13,15-16H2,1-2H3/b17-14+
InChIKeyMXSWJBZBDCVWEW-SAPNQHFASA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-(2-hexyldecyl)oxolane-2,5-dione
CID 90097441

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione (CID 118424588) is 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione is CCCCCCC/C=C(\CCCCCC)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione?
The InChIKey is MXSWJBZBDCVWEW-SAPNQHFASA-N. The full InChI is InChI=1S/C20H34O3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)15-18-16-19(21)23-20(18)22/h14,18H,3-13,15-16H2,1-2H3/b17-14+.
What are the key properties of 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione?
3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione has a molecular weight of 322.49 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 118424588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).