tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate

C18H24O3 — CID 11778867

IUPACtert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate
SMILESCC(=O)C(C)C/C(=C\c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O3/c1-13(14(2)19)11-16(17(20)21-18(3,4)5)12-15-9-7-6-8-10-15/h6-10,12-13H,11H2,1-5H3/b16-12+
InChIKeyIBGHMLYUWUMYAG-FOWTUZBSSA-N
MW288.39 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate

tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate (PubChem CID 11778867) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate
PubChem CID11778867
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nametert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate
SMILESCC(=O)C(C)C/C(=C\c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O3/c1-13(14(2)19)11-16(17(20)21-18(3,4)5)12-15-9-7-6-8-10-15/h6-10,12-13H,11H2,1-5H3/b16-12+
InChIKeyIBGHMLYUWUMYAG-FOWTUZBSSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
tert-butyl 2-benzylidenedecanoate
CID 150110674
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
CID 101050979
tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
CID 170189050
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
CID 67729840
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate?
The IUPAC name of tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate (CID 11778867) is tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate.
What is the SMILES notation for tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate?
The canonical SMILES for tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate is CC(=O)C(C)C/C(=C\c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate?
The InChIKey is IBGHMLYUWUMYAG-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H24O3/c1-13(14(2)19)11-16(17(20)21-18(3,4)5)12-15-9-7-6-8-10-15/h6-10,12-13H,11H2,1-5H3/b16-12+.
What are the key properties of tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate?
tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate has a molecular weight of 288.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate is sourced from PubChem (CID 11778867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).