tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate

C17H24O3 — CID 21062277

IUPACtert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate
SMILESC=CCOCc1ccccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H24O3/c1-5-12-19-13-15-9-7-6-8-14(15)10-11-16(18)20-17(2,3)4/h5-9H,1,10-13H2,2-4H3
InChIKeyRFQPAVWSNBLZAT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate

tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate (PubChem CID 21062277) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate
PubChem CID21062277
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nametert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate
SMILESC=CCOCc1ccccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H24O3/c1-5-12-19-13-15-9-7-6-8-14(15)10-11-16(18)20-17(2,3)4/h5-9H,1,10-13H2,2-4H3
InChIKeyRFQPAVWSNBLZAT-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate (CID 21062277) is tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate is C=CCOCc1ccccc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate?
The InChIKey is RFQPAVWSNBLZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-12-19-13-15-9-7-6-8-14(15)10-11-16(18)20-17(2,3)4/h5-9H,1,10-13H2,2-4H3.
What are the key properties of tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate?
tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate has a molecular weight of 276.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate is sourced from PubChem (CID 21062277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).