methyl 4-ethoxy-3-propan-2-ylbenzoate

C13H18O3 — CID 82554090

IUPACmethyl 4-ethoxy-3-propan-2-ylbenzoate
SMILESCCOc1ccc(C(=O)OC)cc1C(C)C
InChIInChI=1S/C13H18O3/c1-5-16-12-7-6-10(13(14)15-4)8-11(12)9(2)3/h6-9H,5H2,1-4H3
InChIKeyQMYPGNOIQGNOIT-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-ethoxy-3-propan-2-ylbenzoate

methyl 4-ethoxy-3-propan-2-ylbenzoate (PubChem CID 82554090) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-ethoxy-3-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-3-propan-2-ylbenzoate
PubChem CID82554090
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-ethoxy-3-propan-2-ylbenzoate
SMILESCCOc1ccc(C(=O)OC)cc1C(C)C
InChIInChI=1S/C13H18O3/c1-5-16-12-7-6-10(13(14)15-4)8-11(12)9(2)3/h6-9H,5H2,1-4H3
InChIKeyQMYPGNOIQGNOIT-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-ethoxy-3-propan-2-ylbenzoate 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

methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-3-propan-2-ylbenzoate?
The IUPAC name of methyl 4-ethoxy-3-propan-2-ylbenzoate (CID 82554090) is methyl 4-ethoxy-3-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-ethoxy-3-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-ethoxy-3-propan-2-ylbenzoate is CCOc1ccc(C(=O)OC)cc1C(C)C.
What is the InChIKey of methyl 4-ethoxy-3-propan-2-ylbenzoate?
The InChIKey is QMYPGNOIQGNOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-16-12-7-6-10(13(14)15-4)8-11(12)9(2)3/h6-9H,5H2,1-4H3.
What are the key properties of methyl 4-ethoxy-3-propan-2-ylbenzoate?
methyl 4-ethoxy-3-propan-2-ylbenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-3-propan-2-ylbenzoate is sourced from PubChem (CID 82554090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).