[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate

C23H30O2 — CID 89035764

IUPAC[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)Oc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30O2/c1-7-23(6,16-22(3,4)5)21(24)25-20-14-12-19(13-15-20)18-10-8-17(2)9-11-18/h8-15H,7,16H2,1-6H3
InChIKeyVJBRVYVLBSRKCQ-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.42
Rot. Bonds5

About [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate

[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate (PubChem CID 89035764) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
PubChem CID89035764
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)Oc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30O2/c1-7-23(6,16-22(3,4)5)21(24)25-20-14-12-19(13-15-20)18-10-8-17(2)9-11-18/h8-15H,7,16H2,1-6H3
InChIKeyVJBRVYVLBSRKCQ-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
(4-methylphenyl) 2-methyl-2-octyldodecanoate
CID 138503750
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 76628888
[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane
CID 144740755
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662
(4-phenylphenyl) 2-methyl-2-nitrobutanoate
CID 89476105
[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
CID 89402396
[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate
CID 158704742
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate (CID 89035764) is [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate is CCC(C)(CC(C)(C)C)C(=O)Oc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate?
The InChIKey is VJBRVYVLBSRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-7-23(6,16-22(3,4)5)21(24)25-20-14-12-19(13-15-20)18-10-8-17(2)9-11-18/h8-15H,7,16H2,1-6H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate?
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate has a molecular weight of 338.49 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 89035764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).