methyl 2-(2-ethylbutanoyloxy)benzoate

C14H18O4 — CID 836853

IUPACmethyl 2-(2-ethylbutanoyloxy)benzoate
SMILESCCC(CC)C(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3
InChIKeyQXNXIPALJCPMNY-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-(2-ethylbutanoyloxy)benzoate

methyl 2-(2-ethylbutanoyloxy)benzoate (PubChem CID 836853) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-(2-ethylbutanoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethylbutanoyloxy)benzoate
PubChem CID836853
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-(2-ethylbutanoyloxy)benzoate
SMILESCCC(CC)C(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3
InChIKeyQXNXIPALJCPMNY-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-ethylbutanoyloxy)benzoate 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

Aspirin
CID 2244
Methyl Salicylate
CID 4133
Salsalate
CID 5161
Flavone
CID 10680
Isocarbophos
CID 90479
Phenyl Salicylate
CID 8361
2-Ethylhexyl salicylate
CID 8364
Ethyl Salicylate
CID 8365
Triflusal
CID 9458
5-Methoxysalicylic Acid
CID 75787
Butyl salicylate
CID 16330
Methyl 2-Methoxybenzoate
CID 61151

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylbutanoyloxy)benzoate?
The IUPAC name of methyl 2-(2-ethylbutanoyloxy)benzoate (CID 836853) is methyl 2-(2-ethylbutanoyloxy)benzoate.
What is the SMILES notation for methyl 2-(2-ethylbutanoyloxy)benzoate?
The canonical SMILES for methyl 2-(2-ethylbutanoyloxy)benzoate is CCC(CC)C(=O)Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethylbutanoyloxy)benzoate?
The InChIKey is QXNXIPALJCPMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3.
What are the key properties of methyl 2-(2-ethylbutanoyloxy)benzoate?
methyl 2-(2-ethylbutanoyloxy)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylbutanoyloxy)benzoate is sourced from PubChem (CID 836853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).