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

C13H15ClO4 — CID 117429748

IUPAC4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
SMILESCCc1c(CCCC(=O)O)c(Cl)cc2c1OCO2
InChIInChI=1S/C13H15ClO4/c1-2-8-9(4-3-5-12(15)16)10(14)6-11-13(8)18-7-17-11/h6H,2-5,7H2,1H3,(H,15,16)
InChIKeyYIPNTOLICTUKOA-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.04
Rot. Bonds5

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

4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 117429748) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID117429748
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
SMILESCCc1c(CCCC(=O)O)c(Cl)cc2c1OCO2
InChIInChI=1S/C13H15ClO4/c1-2-8-9(4-3-5-12(15)16)10(14)6-11-13(8)18-7-17-11/h6H,2-5,7H2,1H3,(H,15,16)
InChIKeyYIPNTOLICTUKOA-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid (CID 117429748) is 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid is CCc1c(CCCC(=O)O)c(Cl)cc2c1OCO2.
What is the InChIKey of 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is YIPNTOLICTUKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-8-9(4-3-5-12(15)16)10(14)6-11-13(8)18-7-17-11/h6H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid?
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 270.71 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 117429748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).