3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid

C15H20O3 — CID 166628127

IUPAC3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
SMILESCC(C)=C(C)COc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H20O3/c1-11(2)12(3)10-18-14-7-4-13(5-8-14)6-9-15(16)17/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,17)
InChIKeyYAADUKFDUCXMBP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.44
Rot. Bonds6

About 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid

3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid (PubChem CID 166628127) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
PubChem CID166628127
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
SMILESCC(C)=C(C)COc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H20O3/c1-11(2)12(3)10-18-14-7-4-13(5-8-14)6-9-15(16)17/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,17)
InChIKeyYAADUKFDUCXMBP-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 117095187
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3-[4-(ethylphosphanylmethoxy)phenyl]propanoic acid
CID 143338462
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
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3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
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3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid (CID 166628127) is 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid is CC(C)=C(C)COc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid?
The InChIKey is YAADUKFDUCXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(2)12(3)10-18-14-7-4-13(5-8-14)6-9-15(16)17/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid?
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 166628127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).