3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid

C16H18O5 — CID 67796612

IUPAC3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid
SMILESCOC(=O)c1ccc(C(C)=CC(=O)O)c(C(=O)C(C)C)c1
InChIInChI=1S/C16H18O5/c1-9(2)15(19)13-8-11(16(20)21-4)5-6-12(13)10(3)7-14(17)18/h5-9H,1-4H3,(H,17,18)
InChIKeyRNOKUVICUTUGKO-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid

3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid (PubChem CID 67796612) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid
PubChem CID67796612
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid
SMILESCOC(=O)c1ccc(C(C)=CC(=O)O)c(C(=O)C(C)C)c1
InChIInChI=1S/C16H18O5/c1-9(2)15(19)13-8-11(16(20)21-4)5-6-12(13)10(3)7-14(17)18/h5-9H,1-4H3,(H,17,18)
InChIKeyRNOKUVICUTUGKO-UHFFFAOYSA-N
XLogP2.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate
CID 143148765

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid?
The IUPAC name of 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid (CID 67796612) is 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid.
What is the SMILES notation for 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid?
The canonical SMILES for 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid is COC(=O)c1ccc(C(C)=CC(=O)O)c(C(=O)C(C)C)c1.
What is the InChIKey of 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid?
The InChIKey is RNOKUVICUTUGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-9(2)15(19)13-8-11(16(20)21-4)5-6-12(13)10(3)7-14(17)18/h5-9H,1-4H3,(H,17,18).
What are the key properties of 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid?
3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 67796612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).