[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate

C26H32O5 — CID 142135793

IUPAC[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate
SMILESCC(C)(CCO/C=C/OCCC(C)(C)C(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C26H32O5/c1-25(2,23(27)21-11-7-5-8-12-21)15-17-29-19-20-30-18-16-26(3,4)31-24(28)22-13-9-6-10-14-22/h5-14,19-20H,15-18H2,1-4H3/b20-19+
InChIKeyJIZJPJCVOHPOPS-FMQUCBEESA-N
MW424.54 g/mol
LogP5.82
Rot. Bonds12

About [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate

[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate (PubChem CID 142135793) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate
PubChem CID142135793
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate
SMILESCC(C)(CCO/C=C/OCCC(C)(C)C(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C26H32O5/c1-25(2,23(27)21-11-7-5-8-12-21)15-17-29-19-20-30-18-16-26(3,4)31-24(28)22-13-9-6-10-14-22/h5-14,19-20H,15-18H2,1-4H3/b20-19+
InChIKeyJIZJPJCVOHPOPS-FMQUCBEESA-N
XLogP5.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate 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

2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
CID 162139404
CID 162139404
[4-[1-[4-(dimethylamino)phenyl]-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl] 4-(dimethylamino)benzoate
CID 123948310
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
(1-oxo-1-phenyl-2-sulfamoylpropan-2-yl) benzoate
CID 174298365
(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
CID 160698630
4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
CID 175119193

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate?
The IUPAC name of [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate (CID 142135793) is [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate.
What is the SMILES notation for [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate?
The canonical SMILES for [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate is CC(C)(CCO/C=C/OCCC(C)(C)C(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate?
The InChIKey is JIZJPJCVOHPOPS-FMQUCBEESA-N. The full InChI is InChI=1S/C26H32O5/c1-25(2,23(27)21-11-7-5-8-12-21)15-17-29-19-20-30-18-16-26(3,4)31-24(28)22-13-9-6-10-14-22/h5-14,19-20H,15-18H2,1-4H3/b20-19+.
What are the key properties of [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate?
[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate has a molecular weight of 424.54 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate is sourced from PubChem (CID 142135793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).