(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one

C16H20O2 — CID 71530732

IUPAC(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one
SMILESCCCC/C(=C1/C(=O)OC1CC)c1ccccc1
InChIInChI=1S/C16H20O2/c1-3-5-11-13(12-9-7-6-8-10-12)15-14(4-2)18-16(15)17/h6-10,14H,3-5,11H2,1-2H3/b15-13-
InChIKeyYPBLUIWYXANZLF-SQFISAMPSA-N
MW244.33 g/mol
LogP3.97
Rot. Bonds5

About (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one

(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one (PubChem CID 71530732) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one.

Molecular Properties

Compound Name(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one
PubChem CID71530732
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one
SMILESCCCC/C(=C1/C(=O)OC1CC)c1ccccc1
InChIInChI=1S/C16H20O2/c1-3-5-11-13(12-9-7-6-8-10-12)15-14(4-2)18-16(15)17/h6-10,14H,3-5,11H2,1-2H3/b15-13-
InChIKeyYPBLUIWYXANZLF-SQFISAMPSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one
CID 71530857
(3R,4Z)-3-butyl-3-phenyl-4-(1-phenylpentylidene)oxetan-2-one
CID 50900992
ethane;1-phenylpentan-1-one
CID 143728184
2-(1-phenylnonylidene)cyclopentan-1-one
CID 71428415
1-phenylheptadecan-1-one
CID 577626
[(E)-hept-2-en-3-yl]benzene
CID 14568345
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
CID 102522094
(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one
CID 11323326
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
hexane;1-phenylethanone
CID 160797049
5-benzoyl-4-hexyloxolan-2-one
CID 101422836

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one?
The IUPAC name of (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one (CID 71530732) is (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one.
What is the SMILES notation for (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one?
The canonical SMILES for (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one is CCCC/C(=C1/C(=O)OC1CC)c1ccccc1.
What is the InChIKey of (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one?
The InChIKey is YPBLUIWYXANZLF-SQFISAMPSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-5-11-13(12-9-7-6-8-10-12)15-14(4-2)18-16(15)17/h6-10,14H,3-5,11H2,1-2H3/b15-13-.
What are the key properties of (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one?
(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one is sourced from PubChem (CID 71530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).