ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate

C15H21NO4 — CID 13040890

IUPACethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
SMILESC=COC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-4-19-15(18)12-5-7-14(8-6-12)20-10-13(17)9-16-11(2)3/h4-8,11,13,16-17H,1,9-10H2,2-3H3
InChIKeyRAAOQAPYVSGGDQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.72
Rot. Bonds8

About ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate

ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate (PubChem CID 13040890) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate.

Molecular Properties

Compound Nameethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
PubChem CID13040890
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
SMILESC=COC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-4-19-15(18)12-5-7-14(8-6-12)20-10-13(17)9-16-11(2)3/h4-8,11,13,16-17H,1,9-10H2,2-3H3
InChIKeyRAAOQAPYVSGGDQ-UHFFFAOYSA-N
XLogP1.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
The IUPAC name of ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate (CID 13040890) is ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate.
What is the SMILES notation for ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
The canonical SMILES for ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate is C=COC(=O)c1ccc(OCC(O)CNC(C)C)cc1.
What is the InChIKey of ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
The InChIKey is RAAOQAPYVSGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-15(18)12-5-7-14(8-6-12)20-10-13(17)9-16-11(2)3/h4-8,11,13,16-17H,1,9-10H2,2-3H3.
What are the key properties of ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate is sourced from PubChem (CID 13040890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).