2-but-2-enoxy-3-methyl-2-phenylbutanoic acid

C15H20O3 — CID 114996174

IUPAC2-but-2-enoxy-3-methyl-2-phenylbutanoic acid
SMILESCC=CCOC(C(=O)O)(c1ccccc1)C(C)C
InChIInChI=1S/C15H20O3/c1-4-5-11-18-15(12(2)3,14(16)17)13-9-7-6-8-10-13/h4-10,12H,11H2,1-3H3,(H,16,17)
InChIKeyYIIZUKUPBUFZHZ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.22
Rot. Bonds6

About 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid

2-but-2-enoxy-3-methyl-2-phenylbutanoic acid (PubChem CID 114996174) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-but-2-enoxy-3-methyl-2-phenylbutanoic acid
PubChem CID114996174
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-but-2-enoxy-3-methyl-2-phenylbutanoic acid
SMILESCC=CCOC(C(=O)O)(c1ccccc1)C(C)C
InChIInChI=1S/C15H20O3/c1-4-5-11-18-15(12(2)3,14(16)17)13-9-7-6-8-10-13/h4-10,12H,11H2,1-3H3,(H,16,17)
InChIKeyYIIZUKUPBUFZHZ-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid?
The IUPAC name of 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid (CID 114996174) is 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid?
The canonical SMILES for 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid is CC=CCOC(C(=O)O)(c1ccccc1)C(C)C.
What is the InChIKey of 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid?
The InChIKey is YIIZUKUPBUFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-5-11-18-15(12(2)3,14(16)17)13-9-7-6-8-10-13/h4-10,12H,11H2,1-3H3,(H,16,17).
What are the key properties of 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid?
2-but-2-enoxy-3-methyl-2-phenylbutanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-3-methyl-2-phenylbutanoic acid is sourced from PubChem (CID 114996174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).