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

C33H48O3 — CID 18513978

IUPACdodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C33H48O3/c1-7-8-9-10-11-12-13-14-15-19-22-36-32(35)30(27-20-17-16-18-21-27)31(34)29-25(2)23-28(24-26(29)3)33(4,5)6/h16-18,20-21,23-24,30H,7-15,19,22H2,1-6H3
InChIKeyDSUGHHOXPDEAII-UHFFFAOYSA-N
MW492.74 g/mol
LogP9.03
Rot. Bonds15

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

dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18513978) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namedodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18513978
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Namedodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C33H48O3/c1-7-8-9-10-11-12-13-14-15-19-22-36-32(35)30(27-20-17-16-18-21-27)31(34)29-25(2)23-28(24-26(29)3)33(4,5)6/h16-18,20-21,23-24,30H,7-15,19,22H2,1-6H3
InChIKeyDSUGHHOXPDEAII-UHFFFAOYSA-N
XLogP9.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
dihexyl 2-phenylpropanedioate
CID 19931020
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
nonyl 2-phenylbutanoate
CID 91710335

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (CID 18513978) is dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is CCCCCCCCCCCCOC(=O)C(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.
What is the InChIKey of dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is DSUGHHOXPDEAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-7-8-9-10-11-12-13-14-15-19-22-36-32(35)30(27-20-17-16-18-21-27)31(34)29-25(2)23-28(24-26(29)3)33(4,5)6/h16-18,20-21,23-24,30H,7-15,19,22H2,1-6H3.
What are the key properties of dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 492.74 g/mol, XLogP of 9.03, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18513978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).