[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate

C15H18O4 — CID 15402794

IUPAC[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
SMILESCC(C)(C)OC(=O)/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-15(2,3)19-13(16)10-7-11-18-14(17)12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+
InChIKeyKBVQXRXYGZMYIN-JXMROGBWSA-N
MW262.31 g/mol
LogP2.74
Rot. Bonds4

About [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate

[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate (PubChem CID 15402794) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
PubChem CID15402794
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
SMILESCC(C)(C)OC(=O)/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-15(2,3)19-13(16)10-7-11-18-14(17)12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+
InChIKeyKBVQXRXYGZMYIN-JXMROGBWSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
[(E)-but-2-enyl] benzoate
CID 5352600
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
CID 162139404
CID 162139404
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
tert-butyl (E)-4-propanoyloxybut-2-enoate
CID 15402795
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate?
The IUPAC name of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate (CID 15402794) is [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate.
What is the SMILES notation for [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate?
The canonical SMILES for [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate is CC(C)(C)OC(=O)/C=C/COC(=O)c1ccccc1.
What is the InChIKey of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate?
The InChIKey is KBVQXRXYGZMYIN-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2,3)19-13(16)10-7-11-18-14(17)12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+.
What are the key properties of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate?
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate has a molecular weight of 262.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate is sourced from PubChem (CID 15402794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).