4-methylbenzoate;triethylazanium

C14H23NO2 — CID 134872103

IUPAC4-methylbenzoate;triethylazanium
SMILESCC[NH+](CC)CC.Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H8O2.C6H15N/c1-6-2-4-7(5-3-6)8(9)10;1-4-7(5-2)6-3/h2-5H,1H3,(H,9,10);4-6H2,1-3H3
InChIKeyFWMBUYLQPRBBFR-UHFFFAOYSA-N
MW237.34 g/mol
LogP0.29
Rot. Bonds4

About 4-methylbenzoate;triethylazanium

4-methylbenzoate;triethylazanium (PubChem CID 134872103) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-methylbenzoate;triethylazanium.

Molecular Properties

Compound Name4-methylbenzoate;triethylazanium
PubChem CID134872103
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-methylbenzoate;triethylazanium
SMILESCC[NH+](CC)CC.Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H8O2.C6H15N/c1-6-2-4-7(5-3-6)8(9)10;1-4-7(5-2)6-3/h2-5H,1H3,(H,9,10);4-6H2,1-3H3
InChIKeyFWMBUYLQPRBBFR-UHFFFAOYSA-N
XLogP0.29
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoate;triethylazanium?
The IUPAC name of 4-methylbenzoate;triethylazanium (CID 134872103) is 4-methylbenzoate;triethylazanium.
What is the SMILES notation for 4-methylbenzoate;triethylazanium?
The canonical SMILES for 4-methylbenzoate;triethylazanium is CC[NH+](CC)CC.Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzoate;triethylazanium?
The InChIKey is FWMBUYLQPRBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H15N/c1-6-2-4-7(5-3-6)8(9)10;1-4-7(5-2)6-3/h2-5H,1H3,(H,9,10);4-6H2,1-3H3.
What are the key properties of 4-methylbenzoate;triethylazanium?
4-methylbenzoate;triethylazanium has a molecular weight of 237.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoate;triethylazanium is sourced from PubChem (CID 134872103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).