3-oct-1-enyloxiran-2-one

C10H16O2 — CID 90850629

IUPAC3-oct-1-enyloxiran-2-one
SMILESCCCCCCC=CC1OC1=O
InChIInChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12-9/h7-9H,2-6H2,1H3
InChIKeyFEVJAUIKUTXCJT-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds6

About 3-oct-1-enyloxiran-2-one

3-oct-1-enyloxiran-2-one (PubChem CID 90850629) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-oct-1-enyloxiran-2-one.

Molecular Properties

Compound Name3-oct-1-enyloxiran-2-one
PubChem CID90850629
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-oct-1-enyloxiran-2-one
SMILESCCCCCCC=CC1OC1=O
InChIInChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12-9/h7-9H,2-6H2,1H3
InChIKeyFEVJAUIKUTXCJT-UHFFFAOYSA-N
XLogP2.44
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11437064
(3R,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11196401
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
(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
4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one
CID 126673939

Frequently Asked Questions

What is the IUPAC name of 3-oct-1-enyloxiran-2-one?
The IUPAC name of 3-oct-1-enyloxiran-2-one (CID 90850629) is 3-oct-1-enyloxiran-2-one.
What is the SMILES notation for 3-oct-1-enyloxiran-2-one?
The canonical SMILES for 3-oct-1-enyloxiran-2-one is CCCCCCC=CC1OC1=O.
What is the InChIKey of 3-oct-1-enyloxiran-2-one?
The InChIKey is FEVJAUIKUTXCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12-9/h7-9H,2-6H2,1H3.
What are the key properties of 3-oct-1-enyloxiran-2-one?
3-oct-1-enyloxiran-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-enyloxiran-2-one is sourced from PubChem (CID 90850629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).