[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate

C17H24O2 — CID 153370087

IUPAC[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(COC(=O)C(C)(C)C)=C(/C)c1ccc(C)cc1
InChIInChI=1S/C17H24O2/c1-12-7-9-15(10-8-12)14(3)13(2)11-19-16(18)17(4,5)6/h7-10H,11H2,1-6H3/b14-13+
InChIKeyXQEJBAYABQWNEE-BUHFOSPRSA-N
MW260.38 g/mol
LogP4.38
Rot. Bonds3

About [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate

[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate (PubChem CID 153370087) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate
PubChem CID153370087
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(COC(=O)C(C)(C)C)=C(/C)c1ccc(C)cc1
InChIInChI=1S/C17H24O2/c1-12-7-9-15(10-8-12)14(3)13(2)11-19-16(18)17(4,5)6/h7-10H,11H2,1-6H3/b14-13+
InChIKeyXQEJBAYABQWNEE-BUHFOSPRSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate (CID 153370087) is [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate is C/C(COC(=O)C(C)(C)C)=C(/C)c1ccc(C)cc1.
What is the InChIKey of [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is XQEJBAYABQWNEE-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H24O2/c1-12-7-9-15(10-8-12)14(3)13(2)11-19-16(18)17(4,5)6/h7-10H,11H2,1-6H3/b14-13+.
What are the key properties of [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate?
[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 260.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 153370087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).