[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate

C28H38O4 — CID 140733837

IUPAC[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
SMILESCCOC(=O)C(CC(C)C)c1cc(C(C)(C)C)cc(C)c1OC(=O)c1ccc(CC)cc1
InChIInChI=1S/C28H38O4/c1-9-20-11-13-21(14-12-20)26(29)32-25-19(5)16-22(28(6,7)8)17-23(25)24(15-18(3)4)27(30)31-10-2/h11-14,16-18,24H,9-10,15H2,1-8H3
InChIKeyRKECSWYXRQWIED-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.77
Rot. Bonds8

About [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate

[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate (PubChem CID 140733837) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
PubChem CID140733837
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
SMILESCCOC(=O)C(CC(C)C)c1cc(C(C)(C)C)cc(C)c1OC(=O)c1ccc(CC)cc1
InChIInChI=1S/C28H38O4/c1-9-20-11-13-21(14-12-20)26(29)32-25-19(5)16-22(28(6,7)8)17-23(25)24(15-18(3)4)27(30)31-10-2/h11-14,16-18,24H,9-10,15H2,1-8H3
InChIKeyRKECSWYXRQWIED-UHFFFAOYSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
CID 140733912
[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
CID 90015479
[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate
CID 134520082
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 90015583
[4-[4-(4-ethylbenzoyl)oxy-2,3,5,6-tetramethylphenyl]-2,3,5,6-tetramethylphenyl] 4-ethylbenzoate
CID 59281821
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate
CID 70556076
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 140733854

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate?
The IUPAC name of [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate (CID 140733837) is [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate?
The canonical SMILES for [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate is CCOC(=O)C(CC(C)C)c1cc(C(C)(C)C)cc(C)c1OC(=O)c1ccc(CC)cc1.
What is the InChIKey of [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate?
The InChIKey is RKECSWYXRQWIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-9-20-11-13-21(14-12-20)26(29)32-25-19(5)16-22(28(6,7)8)17-23(25)24(15-18(3)4)27(30)31-10-2/h11-14,16-18,24H,9-10,15H2,1-8H3.
What are the key properties of [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate?
[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate has a molecular weight of 438.61 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate is sourced from PubChem (CID 140733837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).