3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid

C20H24O3 — CID 16747701

IUPAC3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid
SMILESCCC(C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-3-15(2)14-23-18-11-9-17(10-12-18)19(13-20(21)22)16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3,(H,21,22)
InChIKeyWUSUIPCZTUWOIS-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.72
Rot. Bonds8

About 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid

3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid (PubChem CID 16747701) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid
PubChem CID16747701
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid
SMILESCCC(C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-3-15(2)14-23-18-11-9-17(10-12-18)19(13-20(21)22)16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3,(H,21,22)
InChIKeyWUSUIPCZTUWOIS-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid (CID 16747701) is 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid is CCC(C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid?
The InChIKey is WUSUIPCZTUWOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-15(2)14-23-18-11-9-17(10-12-18)19(13-20(21)22)16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid?
3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutoxy)phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 16747701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).