2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate

C16H25NO3 — CID 42300954

IUPAC2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate
SMILESCC(C)C[NH+](COc1ccccc1C(=O)[O-])CC(C)C
InChIInChI=1S/C16H25NO3/c1-12(2)9-17(10-13(3)4)11-20-15-8-6-5-7-14(15)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyRCVFIXZOWNNGJQ-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.58
Rot. Bonds8

About 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate

2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate (PubChem CID 42300954) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate.

Molecular Properties

Compound Name2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate
PubChem CID42300954
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate
SMILESCC(C)C[NH+](COc1ccccc1C(=O)[O-])CC(C)C
InChIInChI=1S/C16H25NO3/c1-12(2)9-17(10-13(3)4)11-20-15-8-6-5-7-14(15)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyRCVFIXZOWNNGJQ-UHFFFAOYSA-N
XLogP0.58
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate?
The IUPAC name of 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate (CID 42300954) is 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate.
What is the SMILES notation for 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate?
The canonical SMILES for 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate is CC(C)C[NH+](COc1ccccc1C(=O)[O-])CC(C)C.
What is the InChIKey of 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate?
The InChIKey is RCVFIXZOWNNGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)9-17(10-13(3)4)11-20-15-8-6-5-7-14(15)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate?
2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate has a molecular weight of 279.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate is sourced from PubChem (CID 42300954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).