3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid

C21H22O4 — CID 151638258

IUPAC3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid
SMILESCC(C)=COc1ccc(-c2cc(OC=C(C)C)cc(C(=O)O)c2)cc1
InChIInChI=1S/C21H22O4/c1-14(2)12-24-19-7-5-16(6-8-19)17-9-18(21(22)23)11-20(10-17)25-13-15(3)4/h5-13H,1-4H3,(H,22,23)
InChIKeyQRYWMZQDHOIWFC-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.66
Rot. Bonds6

About 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid

3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid (PubChem CID 151638258) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid
PubChem CID151638258
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid
SMILESCC(C)=COc1ccc(-c2cc(OC=C(C)C)cc(C(=O)O)c2)cc1
InChIInChI=1S/C21H22O4/c1-14(2)12-24-19-7-5-16(6-8-19)17-9-18(21(22)23)11-20(10-17)25-13-15(3)4/h5-13H,1-4H3,(H,22,23)
InChIKeyQRYWMZQDHOIWFC-UHFFFAOYSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid?
The IUPAC name of 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid (CID 151638258) is 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid.
What is the SMILES notation for 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid?
The canonical SMILES for 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid is CC(C)=COc1ccc(-c2cc(OC=C(C)C)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid?
The InChIKey is QRYWMZQDHOIWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(2)12-24-19-7-5-16(6-8-19)17-9-18(21(22)23)11-20(10-17)25-13-15(3)4/h5-13H,1-4H3,(H,22,23).
What are the key properties of 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid?
3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid has a molecular weight of 338.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid is sourced from PubChem (CID 151638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).