4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid

C13H16O4 — CID 117344729

IUPAC4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
SMILESCc1cc2c(c(CCCC(=O)O)c1C)OCO2
InChIInChI=1S/C13H16O4/c1-8-6-11-13(17-7-16-11)10(9(8)2)4-3-5-12(14)15/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyGHCBNCAGRZUKIR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.44
Rot. Bonds4

About 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid

4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid (PubChem CID 117344729) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
PubChem CID117344729
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
SMILESCc1cc2c(c(CCCC(=O)O)c1C)OCO2
InChIInChI=1S/C13H16O4/c1-8-6-11-13(17-7-16-11)10(9(8)2)4-3-5-12(14)15/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyGHCBNCAGRZUKIR-UHFFFAOYSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid?
The IUPAC name of 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid (CID 117344729) is 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid.
What is the SMILES notation for 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid?
The canonical SMILES for 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid is Cc1cc2c(c(CCCC(=O)O)c1C)OCO2.
What is the InChIKey of 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid?
The InChIKey is GHCBNCAGRZUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-11-13(17-7-16-11)10(9(8)2)4-3-5-12(14)15/h6H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid?
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid is sourced from PubChem (CID 117344729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).