4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid

C12H13ClO4 — CID 117394975

IUPAC4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
SMILESCc1c(Cl)c(CCCC(=O)O)cc2c1OCO2
InChIInChI=1S/C12H13ClO4/c1-7-11(13)8(3-2-4-10(14)15)5-9-12(7)17-6-16-9/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeySYJGXMVDQRBLPK-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.78
Rot. Bonds4

About 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid

4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 117394975) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID117394975
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
SMILESCc1c(Cl)c(CCCC(=O)O)cc2c1OCO2
InChIInChI=1S/C12H13ClO4/c1-7-11(13)8(3-2-4-10(14)15)5-9-12(7)17-6-16-9/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeySYJGXMVDQRBLPK-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
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
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid (CID 117394975) is 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid is Cc1c(Cl)c(CCCC(=O)O)cc2c1OCO2.
What is the InChIKey of 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is SYJGXMVDQRBLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7-11(13)8(3-2-4-10(14)15)5-9-12(7)17-6-16-9/h5H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid?
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 117394975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).