2-(3-methylbutoxy)ethyl benzoate

C14H20O3 — CID 140608731

IUPAC2-(3-methylbutoxy)ethyl benzoate
SMILESCC(C)CCOCCOC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-12(2)8-9-16-10-11-17-14(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyBXZQSJVQNIEWQB-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.91
Rot. Bonds7

About 2-(3-methylbutoxy)ethyl benzoate

2-(3-methylbutoxy)ethyl benzoate (PubChem CID 140608731) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl benzoate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl benzoate
PubChem CID140608731
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(3-methylbutoxy)ethyl benzoate
SMILESCC(C)CCOCCOC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-12(2)8-9-16-10-11-17-14(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyBXZQSJVQNIEWQB-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.91
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

4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
14-methylpentadecyl benzoate
CID 141181298
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
CID 175732668
2-[2-(1-aminopropoxy)ethoxy]ethyl benzoate
CID 146533433
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-nonoxyethyl benzoate
CID 140608587
azane;2-methoxyethyl benzoate
CID 174560204

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl benzoate?
The IUPAC name of 2-(3-methylbutoxy)ethyl benzoate (CID 140608731) is 2-(3-methylbutoxy)ethyl benzoate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl benzoate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl benzoate is CC(C)CCOCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl benzoate?
The InChIKey is BXZQSJVQNIEWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(2)8-9-16-10-11-17-14(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)ethyl benzoate?
2-(3-methylbutoxy)ethyl benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.91, 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 benzoate is sourced from PubChem (CID 140608731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).