3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid

C14H18O3 — CID 83970856

IUPAC3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid
SMILESC=C(C)COc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10(2)9-17-13-6-4-12(5-7-13)11(3)8-14(15)16/h4-7,11H,1,8-9H2,2-3H3,(H,15,16)
InChIKeyRDLRNSFOOCIDDT-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.22
Rot. Bonds6

About 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid

3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid (PubChem CID 83970856) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid
PubChem CID83970856
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid
SMILESC=C(C)COc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10(2)9-17-13-6-4-12(5-7-13)11(3)8-14(15)16/h4-7,11H,1,8-9H2,2-3H3,(H,15,16)
InChIKeyRDLRNSFOOCIDDT-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
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 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid?
The IUPAC name of 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid (CID 83970856) is 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid is C=C(C)COc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid?
The InChIKey is RDLRNSFOOCIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)9-17-13-6-4-12(5-7-13)11(3)8-14(15)16/h4-7,11H,1,8-9H2,2-3H3,(H,15,16).
What are the key properties of 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid?
3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid has a molecular weight of 234.29 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 3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid is sourced from PubChem (CID 83970856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).