2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate

C29H40O3 — CID 18515291

IUPAC2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H40O3/c1-19(17-28(4,5)6)18-32-27(31)25(22-13-11-10-12-14-22)26(30)24-20(2)15-23(16-21(24)3)29(7,8)9/h10-16,19,25H,17-18H2,1-9H3
InChIKeyIHMARNVHEYCPKW-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.18
Rot. Bonds7

About 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate

2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18515291) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18515291
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H40O3/c1-19(17-28(4,5)6)18-32-27(31)25(22-13-11-10-12-14-22)26(30)24-20(2)15-23(16-21(24)3)29(7,8)9/h10-16,19,25H,17-18H2,1-9H3
InChIKeyIHMARNVHEYCPKW-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
CID 70015352
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
methyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propanoate;phosphane
CID 157104777
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium
CID 173245862

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (CID 18515291) is 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is Cc1cc(C(C)(C)C)cc(C)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1.
What is the InChIKey of 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is IHMARNVHEYCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-19(17-28(4,5)6)18-32-27(31)25(22-13-11-10-12-14-22)26(30)24-20(2)15-23(16-21(24)3)29(7,8)9/h10-16,19,25H,17-18H2,1-9H3.
What are the key properties of 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 436.64 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18515291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).