(2-methylphenyl) 2-ethylbutanoate

C13H18O2 — CID 78776856

IUPAC(2-methylphenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccccc1C
InChIInChI=1S/C13H18O2/c1-4-11(5-2)13(14)15-12-9-7-6-8-10(12)3/h6-9,11H,4-5H2,1-3H3
InChIKeyXIVUUCSQXAWIDD-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.34
Rot. Bonds4

About (2-methylphenyl) 2-ethylbutanoate

(2-methylphenyl) 2-ethylbutanoate (PubChem CID 78776856) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2-methylphenyl) 2-ethylbutanoate.

Molecular Properties

Compound Name(2-methylphenyl) 2-ethylbutanoate
PubChem CID78776856
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2-methylphenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccccc1C
InChIInChI=1S/C13H18O2/c1-4-11(5-2)13(14)15-12-9-7-6-8-10(12)3/h6-9,11H,4-5H2,1-3H3
InChIKeyXIVUUCSQXAWIDD-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-methylphenyl) 2-ethylbutanoate 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-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
(2-methylphenyl) 2-methylpentanoate
CID 68905872
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
(2-methylphenyl) 4-methylpentanoate
CID 78776879
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate
CID 174688717

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-ethylbutanoate?
The IUPAC name of (2-methylphenyl) 2-ethylbutanoate (CID 78776856) is (2-methylphenyl) 2-ethylbutanoate.
What is the SMILES notation for (2-methylphenyl) 2-ethylbutanoate?
The canonical SMILES for (2-methylphenyl) 2-ethylbutanoate is CCC(CC)C(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 2-ethylbutanoate?
The InChIKey is XIVUUCSQXAWIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-11(5-2)13(14)15-12-9-7-6-8-10(12)3/h6-9,11H,4-5H2,1-3H3.
What are the key properties of (2-methylphenyl) 2-ethylbutanoate?
(2-methylphenyl) 2-ethylbutanoate has a molecular weight of 206.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-ethylbutanoate is sourced from PubChem (CID 78776856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).