3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid

C21H24O4 — CID 142877408

IUPAC3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2(C3=CCC=CC=C3)OCCO2)cc1
InChIInChI=1S/C21H24O4/c1-20(2,15-19(22)23)16-9-11-18(12-10-16)21(24-13-14-25-21)17-7-5-3-4-6-8-17/h3-5,7-12H,6,13-15H2,1-2H3,(H,22,23)
InChIKeyOOPSZKKGNUOZSQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.08
Rot. Bonds5

About 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid

3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid (PubChem CID 142877408) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid
PubChem CID142877408
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2(C3=CCC=CC=C3)OCCO2)cc1
InChIInChI=1S/C21H24O4/c1-20(2,15-19(22)23)16-9-11-18(12-10-16)21(24-13-14-25-21)17-7-5-3-4-6-8-17/h3-5,7-12H,6,13-15H2,1-2H3,(H,22,23)
InChIKeyOOPSZKKGNUOZSQ-UHFFFAOYSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid (CID 142877408) is 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(C2(C3=CCC=CC=C3)OCCO2)cc1.
What is the InChIKey of 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid?
The InChIKey is OOPSZKKGNUOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-20(2,15-19(22)23)16-9-11-18(12-10-16)21(24-13-14-25-21)17-7-5-3-4-6-8-17/h3-5,7-12H,6,13-15H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid?
3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 142877408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).