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

C13H16O4 — CID 116926956

IUPAC2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
SMILESCc1cc2c(cc1CCC(C)C(=O)O)OCO2
InChIInChI=1S/C13H16O4/c1-8(13(14)15)3-4-10-6-12-11(5-9(10)2)16-7-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyPEJDCLQBIOWNII-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid

2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 116926956) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID116926956
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
SMILESCc1cc2c(cc1CCC(C)C(=O)O)OCO2
InChIInChI=1S/C13H16O4/c1-8(13(14)15)3-4-10-6-12-11(5-9(10)2)16-7-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyPEJDCLQBIOWNII-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
CID 116930667
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167533
4-amino-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pentanamide
CID 115156732
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
3-amino-N,2-dimethyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115153767
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid (CID 116926956) is 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid is Cc1cc2c(cc1CCC(C)C(=O)O)OCO2.
What is the InChIKey of 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is PEJDCLQBIOWNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(13(14)15)3-4-10-6-12-11(5-9(10)2)16-7-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid?
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 116926956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).