(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one

C18H24O2 — CID 71530857

IUPAC(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one
SMILESCCCCCC/C(=C1\C(=O)OC1CC)c1ccccc1
InChIInChI=1S/C18H24O2/c1-3-5-6-10-13-15(14-11-8-7-9-12-14)17-16(4-2)20-18(17)19/h7-9,11-12,16H,3-6,10,13H2,1-2H3/b17-15+
InChIKeyHKIMEFTZCVERMY-BMRADRMJSA-N
MW272.39 g/mol
LogP4.75
Rot. Bonds7

About (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one

(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one (PubChem CID 71530857) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one.

Molecular Properties

Compound Name(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one
PubChem CID71530857
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one
SMILESCCCCCC/C(=C1\C(=O)OC1CC)c1ccccc1
InChIInChI=1S/C18H24O2/c1-3-5-6-10-13-15(14-11-8-7-9-12-14)17-16(4-2)20-18(17)19/h7-9,11-12,16H,3-6,10,13H2,1-2H3/b17-15+
InChIKeyHKIMEFTZCVERMY-BMRADRMJSA-N
XLogP4.75
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 ≤ 54.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one?
The IUPAC name of (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one (CID 71530857) is (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one.
What is the SMILES notation for (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one?
The canonical SMILES for (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one is CCCCCC/C(=C1\C(=O)OC1CC)c1ccccc1.
What is the InChIKey of (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one?
The InChIKey is HKIMEFTZCVERMY-BMRADRMJSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-5-6-10-13-15(14-11-8-7-9-12-14)17-16(4-2)20-18(17)19/h7-9,11-12,16H,3-6,10,13H2,1-2H3/b17-15+.
What are the key properties of (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one?
(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one has a molecular weight of 272.39 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one is sourced from PubChem (CID 71530857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).