[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate

C26H34O4 — CID 90015583

IUPAC[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2c(C)cc(C)cc2C(C(=O)OCC)C(C)C)cc1
InChIInChI=1S/C26H34O4/c1-7-9-10-20-11-13-21(14-12-20)25(27)30-24-19(6)15-18(5)16-22(24)23(17(3)4)26(28)29-8-2/h11-17,23H,7-10H2,1-6H3
InChIKeyPSLUEGRASZPOAC-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.17
Rot. Bonds9

About [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate

[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate (PubChem CID 90015583) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate
PubChem CID90015583
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2c(C)cc(C)cc2C(C(=O)OCC)C(C)C)cc1
InChIInChI=1S/C26H34O4/c1-7-9-10-20-11-13-21(14-12-20)25(27)30-24-19(6)15-18(5)16-22(24)23(17(3)4)26(28)29-8-2/h11-17,23H,7-10H2,1-6H3
InChIKeyPSLUEGRASZPOAC-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate with MolForge

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Related Compounds

[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 140733854
[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
CID 90015479
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
(2,4,6-trichlorophenyl) 4-butylbenzoate
CID 91723724
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
CID 140733837
ethyl 4-octylbenzoate
CID 19591720
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
amino 4-butylbenzoate
CID 68976158
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate?
The IUPAC name of [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate (CID 90015583) is [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate.
What is the SMILES notation for [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate?
The canonical SMILES for [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2c(C)cc(C)cc2C(C(=O)OCC)C(C)C)cc1.
What is the InChIKey of [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate?
The InChIKey is PSLUEGRASZPOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-7-9-10-20-11-13-21(14-12-20)25(27)30-24-19(6)15-18(5)16-22(24)23(17(3)4)26(28)29-8-2/h11-17,23H,7-10H2,1-6H3.
What are the key properties of [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate?
[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate has a molecular weight of 410.55 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate is sourced from PubChem (CID 90015583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).