[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate

C29H40O4 — CID 140733902

IUPAC[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
SMILESCCCCC(C(=O)OCC)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H40O4/c1-9-11-17-22(27(31)32-10-2)23-18-21(28(3,4)5)19-24(29(6,7)8)25(23)33-26(30)20-15-13-12-14-16-20/h12-16,18-19,22H,9-11,17H2,1-8H3
InChIKeyJAPPBHUXYVJCIH-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.34
Rot. Bonds8

About [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate

[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate (PubChem CID 140733902) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
PubChem CID140733902
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
SMILESCCCCC(C(=O)OCC)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H40O4/c1-9-11-17-22(27(31)32-10-2)23-18-21(28(3,4)5)19-24(29(6,7)8)25(23)33-26(30)20-15-13-12-14-16-20/h12-16,18-19,22H,9-11,17H2,1-8H3
InChIKeyJAPPBHUXYVJCIH-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.34
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

[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate
CID 90014931
[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
CID 140733912
[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
CID 140733837
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
methyl 2-(2-amino-5-tert-butylphenyl)hexanoate
CID 106987696
[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
CID 90015479
[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate
CID 123299403
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate?
The IUPAC name of [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate (CID 140733902) is [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate.
What is the SMILES notation for [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate?
The canonical SMILES for [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate is CCCCC(C(=O)OCC)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate?
The InChIKey is JAPPBHUXYVJCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-9-11-17-22(27(31)32-10-2)23-18-21(28(3,4)5)19-24(29(6,7)8)25(23)33-26(30)20-15-13-12-14-16-20/h12-16,18-19,22H,9-11,17H2,1-8H3.
What are the key properties of [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate?
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate has a molecular weight of 452.64 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate is sourced from PubChem (CID 140733902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).