(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid

C15H18O4 — CID 82052018

IUPAC(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
SMILESCc1ccc(OCC(C)C)c(C(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C15H18O4/c1-10(2)9-19-14-6-4-11(3)8-12(14)13(16)5-7-15(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyDWLJXXQVWKPYBZ-FNORWQNLSA-N
MW262.31 g/mol
LogP2.85
Rot. Bonds6

About (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid

(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid (PubChem CID 82052018) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
PubChem CID82052018
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
SMILESCc1ccc(OCC(C)C)c(C(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C15H18O4/c1-10(2)9-19-14-6-4-11(3)8-12(14)13(16)5-7-15(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyDWLJXXQVWKPYBZ-FNORWQNLSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
CID 82051890
5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
CID 107929464
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022
(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
CID 82053981
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
CID 82267193
methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
CID 82552259
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139078667
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid (CID 82052018) is (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid is Cc1ccc(OCC(C)C)c(C(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid?
The InChIKey is DWLJXXQVWKPYBZ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(2)9-19-14-6-4-11(3)8-12(14)13(16)5-7-15(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+.
What are the key properties of (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid?
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82052018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).