(4-methylphenyl) 2,2,3-trimethylbutanoate

C14H20O2 — CID 143509662

IUPAC(4-methylphenyl) 2,2,3-trimethylbutanoate
SMILESCc1ccc(OC(=O)C(C)(C)C(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)14(4,5)13(15)16-12-8-6-11(3)7-9-12/h6-10H,1-5H3
InChIKeyLBUXTYJLDHJHFD-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.58
Rot. Bonds3

About (4-methylphenyl) 2,2,3-trimethylbutanoate

(4-methylphenyl) 2,2,3-trimethylbutanoate (PubChem CID 143509662) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4-methylphenyl) 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2,2,3-trimethylbutanoate
PubChem CID143509662
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4-methylphenyl) 2,2,3-trimethylbutanoate
SMILESCc1ccc(OC(=O)C(C)(C)C(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)14(4,5)13(15)16-12-8-6-11(3)7-9-12/h6-10H,1-5H3
InChIKeyLBUXTYJLDHJHFD-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.58
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
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate
CID 135041474
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
(4-methylphenyl) acetate;zinc
CID 159589232
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
(4-methylphenyl) 2-methyl-2-octyldodecanoate
CID 138503750
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,2,3-trimethylbutanoate?
The IUPAC name of (4-methylphenyl) 2,2,3-trimethylbutanoate (CID 143509662) is (4-methylphenyl) 2,2,3-trimethylbutanoate.
What is the SMILES notation for (4-methylphenyl) 2,2,3-trimethylbutanoate?
The canonical SMILES for (4-methylphenyl) 2,2,3-trimethylbutanoate is Cc1ccc(OC(=O)C(C)(C)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 2,2,3-trimethylbutanoate?
The InChIKey is LBUXTYJLDHJHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)14(4,5)13(15)16-12-8-6-11(3)7-9-12/h6-10H,1-5H3.
What are the key properties of (4-methylphenyl) 2,2,3-trimethylbutanoate?
(4-methylphenyl) 2,2,3-trimethylbutanoate has a molecular weight of 220.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,2,3-trimethylbutanoate is sourced from PubChem (CID 143509662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).