3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid

C20H22O3 — CID 16735109

IUPAC3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid
SMILESC=C(C)CCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-15(2)12-13-23-18-10-8-17(9-11-18)19(14-20(21)22)16-6-4-3-5-7-16/h3-11,19H,1,12-14H2,2H3,(H,21,22)
InChIKeyYALNAAZBMAIVFU-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.64
Rot. Bonds8

About 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid

3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid (PubChem CID 16735109) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid
PubChem CID16735109
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid
SMILESC=C(C)CCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-15(2)12-13-23-18-10-8-17(9-11-18)19(14-20(21)22)16-6-4-3-5-7-16/h3-11,19H,1,12-14H2,2H3,(H,21,22)
InChIKeyYALNAAZBMAIVFU-UHFFFAOYSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.64
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-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid (CID 16735109) is 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid is C=C(C)CCOc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid?
The InChIKey is YALNAAZBMAIVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-15(2)12-13-23-18-10-8-17(9-11-18)19(14-20(21)22)16-6-4-3-5-7-16/h3-11,19H,1,12-14H2,2H3,(H,21,22).
What are the key properties of 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid?
3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbut-3-enoxy)phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 16735109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).