2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate

C16H24O3 — CID 140608552

IUPAC2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCOCCC(C)C)c1
InChIInChI=1S/C16H24O3/c1-12(2)5-6-18-7-8-19-16(17)15-10-13(3)9-14(4)11-15/h9-12H,5-8H2,1-4H3
InChIKeyZGALHDDEUMXKPK-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.52
Rot. Bonds7

About 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate

2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate (PubChem CID 140608552) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
PubChem CID140608552
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCOCCC(C)C)c1
InChIInChI=1S/C16H24O3/c1-12(2)5-6-18-7-8-19-16(17)15-10-13(3)9-14(4)11-15/h9-12H,5-8H2,1-4H3
InChIKeyZGALHDDEUMXKPK-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate
CID 60541445
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
CID 60554709

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate (CID 140608552) is 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCCOCCC(C)C)c1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate?
The InChIKey is ZGALHDDEUMXKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)5-6-18-7-8-19-16(17)15-10-13(3)9-14(4)11-15/h9-12H,5-8H2,1-4H3.
What are the key properties of 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate?
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate has a molecular weight of 264.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate is sourced from PubChem (CID 140608552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).