2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid

C13H14O4 — CID 117340161

IUPAC2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESCc1ccc(C2(CC(=O)O)CC2)c2c1OCO2
InChIInChI=1S/C13H14O4/c1-8-2-3-9(12-11(8)16-7-17-12)13(4-5-13)6-10(14)15/h2-3H,4-7H2,1H3,(H,14,15)
InChIKeyJVQHONQODXWKCO-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.23
Rot. Bonds3

About 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid

2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (PubChem CID 117340161) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
PubChem CID117340161
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESCc1ccc(C2(CC(=O)O)CC2)c2c1OCO2
InChIInChI=1S/C13H14O4/c1-8-2-3-9(12-11(8)16-7-17-12)13(4-5-13)6-10(14)15/h2-3H,4-7H2,1H3,(H,14,15)
InChIKeyJVQHONQODXWKCO-UHFFFAOYSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
2-[1-(7-methyl-2,3-dihydro-1H-inden-4-yl)cyclopropyl]acetic acid
CID 117332749
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(5-fluoro-2-methylphenyl)cyclopropyl]acetic acid
CID 84780127
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117498112
2-[1-(2,4-dimethylphenyl)cyclopentyl]acetic acid
CID 82082492
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
2-[1-(2-methylphenyl)cyclobutyl]acetic acid
CID 83687028
2-[1-(2-chloro-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84799380

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (CID 117340161) is 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is Cc1ccc(C2(CC(=O)O)CC2)c2c1OCO2.
What is the InChIKey of 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The InChIKey is JVQHONQODXWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-2-3-9(12-11(8)16-7-17-12)13(4-5-13)6-10(14)15/h2-3H,4-7H2,1H3,(H,14,15).
What are the key properties of 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid has a molecular weight of 234.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117340161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).