methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate

C16H20O4 — CID 70053647

IUPACmethyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-11(10-14(17)20-16(2,3)4)12-6-8-13(9-7-12)15(18)19-5/h6-10H,1-5H3
InChIKeyHOIKTGGRPAELIX-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate

methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate (PubChem CID 70053647) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
PubChem CID70053647
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-11(10-14(17)20-16(2,3)4)12-6-8-13(9-7-12)15(18)19-5/h6-10H,1-5H3
InChIKeyHOIKTGGRPAELIX-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate with MolForge

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Related Compounds

tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate
CID 101142383
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 174581522
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate (CID 70053647) is methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate is COC(=O)c1ccc(C(C)=CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate?
The InChIKey is HOIKTGGRPAELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11(10-14(17)20-16(2,3)4)12-6-8-13(9-7-12)15(18)19-5/h6-10H,1-5H3.
What are the key properties of methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate?
methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate is sourced from PubChem (CID 70053647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).