[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate

C16H20O4 — CID 164819883

IUPAC[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
SMILESCC(C)(C)OC(=O)/C=C/CCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-16(2,3)20-14(17)11-7-8-12-19-15(18)13-9-5-4-6-10-13/h4-7,9-11H,8,12H2,1-3H3/b11-7+
InChIKeyRWDLKWNXTGJZQG-YRNVUSSQSA-N
MW276.33 g/mol
LogP3.13
Rot. Bonds5

About [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate

[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate (PubChem CID 164819883) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
PubChem CID164819883
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
SMILESCC(C)(C)OC(=O)/C=C/CCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-16(2,3)20-14(17)11-7-8-12-19-15(18)13-9-5-4-6-10-13/h4-7,9-11H,8,12H2,1-3H3/b11-7+
InChIKeyRWDLKWNXTGJZQG-YRNVUSSQSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
CID 162139404
CID 162139404
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate
CID 135032652
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
4,4-dimethylpentyl benzoate
CID 138733970
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate?
The IUPAC name of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate (CID 164819883) is [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate.
What is the SMILES notation for [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate?
The canonical SMILES for [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate is CC(C)(C)OC(=O)/C=C/CCOC(=O)c1ccccc1.
What is the InChIKey of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate?
The InChIKey is RWDLKWNXTGJZQG-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,3)20-14(17)11-7-8-12-19-15(18)13-9-5-4-6-10-13/h4-7,9-11H,8,12H2,1-3H3/b11-7+.
What are the key properties of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate?
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate is sourced from PubChem (CID 164819883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).