3-oct-1-enyloxolane-2,5-dione

C12H18O3 — CID 24442

IUPAC3-oct-1-enyloxolane-2,5-dione
SMILESCCCCCCC=CC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3
InChIKeyFLISWPFVWWWNNP-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds6

About 3-oct-1-enyloxolane-2,5-dione

3-oct-1-enyloxolane-2,5-dione (PubChem CID 24442) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-oct-1-enyloxolane-2,5-dione.

Molecular Properties

Compound Name3-oct-1-enyloxolane-2,5-dione
PubChem CID24442
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-oct-1-enyloxolane-2,5-dione
SMILESCCCCCCC=CC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3
InChIKeyFLISWPFVWWWNNP-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
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-[(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
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064

Frequently Asked Questions

What is the IUPAC name of 3-oct-1-enyloxolane-2,5-dione?
The IUPAC name of 3-oct-1-enyloxolane-2,5-dione (CID 24442) is 3-oct-1-enyloxolane-2,5-dione.
What is the SMILES notation for 3-oct-1-enyloxolane-2,5-dione?
The canonical SMILES for 3-oct-1-enyloxolane-2,5-dione is CCCCCCC=CC1CC(=O)OC1=O.
What is the InChIKey of 3-oct-1-enyloxolane-2,5-dione?
The InChIKey is FLISWPFVWWWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 3-oct-1-enyloxolane-2,5-dione?
3-oct-1-enyloxolane-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-enyloxolane-2,5-dione is sourced from PubChem (CID 24442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).