tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate

C17H18O2 — CID 69426750

IUPACtert-butyl (E)-3-naphthalen-2-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C17H18O2/c1-17(2,3)19-16(18)11-9-13-8-10-14-6-4-5-7-15(14)12-13/h4-12H,1-3H3/b11-9+
InChIKeyIJSBJTDXWQJKON-PKNBQFBNSA-N
MW254.33 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate

tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate (PubChem CID 69426750) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-naphthalen-2-ylprop-2-enoate
PubChem CID69426750
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Nametert-butyl (E)-3-naphthalen-2-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C17H18O2/c1-17(2,3)19-16(18)11-9-13-8-10-14-6-4-5-7-15(14)12-13/h4-12H,1-3H3/b11-9+
InChIKeyIJSBJTDXWQJKON-PKNBQFBNSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate (CID 69426750) is tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate?
The InChIKey is IJSBJTDXWQJKON-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H18O2/c1-17(2,3)19-16(18)11-9-13-8-10-14-6-4-5-7-15(14)12-13/h4-12H,1-3H3/b11-9+.
What are the key properties of tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate?
tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-naphthalen-2-ylprop-2-enoate is sourced from PubChem (CID 69426750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).