3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate

C14H19O3- — CID 58667277

IUPAC3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
SMILESCCC(C)(C)OCCc1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H20O3/c1-4-14(2,3)17-9-8-11-6-5-7-12(10-11)13(15)16/h5-7,10H,4,8-9H2,1-3H3,(H,15,16)/p-1
InChIKeyKUIQQZUHRPYJHD-UHFFFAOYSA-M
MW235.30 g/mol
LogP1.80
Rot. Bonds6

About 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate

3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate (PubChem CID 58667277) has the molecular formula C14H19O3- and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate.

Molecular Properties

Compound Name3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
PubChem CID58667277
Molecular FormulaC14H19O3-
Molecular Weight235.30 g/mol
Exact Mass235.13
IUPAC Name3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
SMILESCCC(C)(C)OCCc1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H20O3/c1-4-14(2,3)17-9-8-11-6-5-7-12(10-11)13(15)16/h5-7,10H,4,8-9H2,1-3H3,(H,15,16)/p-1
InChIKeyKUIQQZUHRPYJHD-UHFFFAOYSA-M
XLogP1.80
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
The IUPAC name of 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate (CID 58667277) is 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate.
What is the SMILES notation for 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
The canonical SMILES for 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate is CCC(C)(C)OCCc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
The InChIKey is KUIQQZUHRPYJHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3/c1-4-14(2,3)17-9-8-11-6-5-7-12(10-11)13(15)16/h5-7,10H,4,8-9H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate has a molecular weight of 235.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate is sourced from PubChem (CID 58667277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).