(2-methylphenyl) 3,3-dimethylbutanoate

C13H18O2 — CID 78776850

IUPAC(2-methylphenyl) 3,3-dimethylbutanoate
SMILESCc1ccccc1OC(=O)CC(C)(C)C
InChIInChI=1S/C13H18O2/c1-10-7-5-6-8-11(10)15-12(14)9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyPNIMYFDRWZQKJV-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.34
Rot. Bonds2

About (2-methylphenyl) 3,3-dimethylbutanoate

(2-methylphenyl) 3,3-dimethylbutanoate (PubChem CID 78776850) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2-methylphenyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-methylphenyl) 3,3-dimethylbutanoate
PubChem CID78776850
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2-methylphenyl) 3,3-dimethylbutanoate
SMILESCc1ccccc1OC(=O)CC(C)(C)C
InChIInChI=1S/C13H18O2/c1-10-7-5-6-8-11(10)15-12(14)9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyPNIMYFDRWZQKJV-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.34
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

(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
(2-methylphenyl) 4-methylpentanoate
CID 78776879
(2-methylphenyl) 2-(propanoylamino)acetate
CID 110670244
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 3,4-dichlorobutanoate
CID 175207800
[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride
CID 70463616
3-methyl-3-(2-methylphenoxy)butanoic acid
CID 82077638
(7-methylquinolin-6-yl) 3,3-dimethylbutanoate
CID 175226125
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3,3-dimethylbutanoate?
The IUPAC name of (2-methylphenyl) 3,3-dimethylbutanoate (CID 78776850) is (2-methylphenyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (2-methylphenyl) 3,3-dimethylbutanoate?
The canonical SMILES for (2-methylphenyl) 3,3-dimethylbutanoate is Cc1ccccc1OC(=O)CC(C)(C)C.
What is the InChIKey of (2-methylphenyl) 3,3-dimethylbutanoate?
The InChIKey is PNIMYFDRWZQKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10-7-5-6-8-11(10)15-12(14)9-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of (2-methylphenyl) 3,3-dimethylbutanoate?
(2-methylphenyl) 3,3-dimethylbutanoate has a molecular weight of 206.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 78776850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).