(2,4-dimethylphenyl) 2-methylbutanoate

C13H18O2 — CID 20826576

IUPAC(2,4-dimethylphenyl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C)cc1C
InChIInChI=1S/C13H18O2/c1-5-10(3)13(14)15-12-7-6-9(2)8-11(12)4/h6-8,10H,5H2,1-4H3
InChIKeyRJKVEBBTPLESBZ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.25
Rot. Bonds3

About (2,4-dimethylphenyl) 2-methylbutanoate

(2,4-dimethylphenyl) 2-methylbutanoate (PubChem CID 20826576) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 2-methylbutanoate
PubChem CID20826576
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2,4-dimethylphenyl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C)cc1C
InChIInChI=1S/C13H18O2/c1-5-10(3)13(14)15-12-7-6-9(2)8-11(12)4/h6-8,10H,5H2,1-4H3
InChIKeyRJKVEBBTPLESBZ-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,4-dimethylphenyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 4073405
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
(2,4-dimethylphenyl) N-(2-aminopropyl)carbamate
CID 83822855
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943
(2,4-dimethylphenyl) N-(1-aminopropan-2-yl)carbamate
CID 83822856
3-(2,4-dimethylphenoxy)pentan-2-one
CID 54360521
(2,4-dimethylphenyl) 2-methoxyethyl carbonate
CID 118088611
[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate
CID 58090190
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
3-(2,4-dimethylphenoxy)butanamide
CID 82077472
(2,4-dimethylphenyl) 2-(2-ethoxyethoxy)ethyl carbonate
CID 118088602
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
CID 38362523

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2-methylbutanoate?
The IUPAC name of (2,4-dimethylphenyl) 2-methylbutanoate (CID 20826576) is (2,4-dimethylphenyl) 2-methylbutanoate.
What is the SMILES notation for (2,4-dimethylphenyl) 2-methylbutanoate?
The canonical SMILES for (2,4-dimethylphenyl) 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C)cc1C.
What is the InChIKey of (2,4-dimethylphenyl) 2-methylbutanoate?
The InChIKey is RJKVEBBTPLESBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-10(3)13(14)15-12-7-6-9(2)8-11(12)4/h6-8,10H,5H2,1-4H3.
What are the key properties of (2,4-dimethylphenyl) 2-methylbutanoate?
(2,4-dimethylphenyl) 2-methylbutanoate has a molecular weight of 206.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 2-methylbutanoate is sourced from PubChem (CID 20826576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).