4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one

C18H24O2 — CID 72724568

IUPAC4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one
SMILESCCCCC/C=C/CC1C(=O)OC1(C)c1ccccc1
InChIInChI=1S/C18H24O2/c1-3-4-5-6-7-11-14-16-17(19)20-18(16,2)15-12-9-8-10-13-15/h7-13,16H,3-6,14H2,1-2H3/b11-7+
InChIKeyDFWIYAXORDTBTI-YRNVUSSQSA-N
MW272.39 g/mol
LogP4.60
Rot. Bonds7

About 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one

4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one (PubChem CID 72724568) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one.

Molecular Properties

Compound Name4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one
PubChem CID72724568
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one
SMILESCCCCC/C=C/CC1C(=O)OC1(C)c1ccccc1
InChIInChI=1S/C18H24O2/c1-3-4-5-6-7-11-14-16-17(19)20-18(16,2)15-12-9-8-10-13-15/h7-13,16H,3-6,14H2,1-2H3/b11-7+
InChIKeyDFWIYAXORDTBTI-YRNVUSSQSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione
CID 174736880
[(E)-oct-2-enyl]benzene
CID 13383320
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087
(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one
CID 102515567
CID 70492452
CID 70492452
N-[(Z)-non-1-enyl]benzenesulfonamide
CID 57205320
[(E)-non-3-enyl] benzenesulfonate
CID 102487248
3-docos-2-enyloxolane-2,5-dione
CID 88737726
N-[(E)-hept-2-enyl]-N-methylbenzenesulfonamide
CID 6375331

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one?
The IUPAC name of 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one (CID 72724568) is 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one.
What is the SMILES notation for 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one?
The canonical SMILES for 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one is CCCCC/C=C/CC1C(=O)OC1(C)c1ccccc1.
What is the InChIKey of 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one?
The InChIKey is DFWIYAXORDTBTI-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-4-5-6-7-11-14-16-17(19)20-18(16,2)15-12-9-8-10-13-15/h7-13,16H,3-6,14H2,1-2H3/b11-7+.
What are the key properties of 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one?
4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one has a molecular weight of 272.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one is sourced from PubChem (CID 72724568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).