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

C13H16O4 — CID 116930667

IUPAC2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
SMILESCCC(Cc1cc2c(cc1C)OCO2)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-9(13(14)15)5-10-6-12-11(4-8(10)2)16-7-17-12/h4,6,9H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyKKJXWQVKLFAQSG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds4

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

2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid (PubChem CID 116930667) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
PubChem CID116930667
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
SMILESCCC(Cc1cc2c(cc1C)OCO2)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-9(13(14)15)5-10-6-12-11(4-8(10)2)16-7-17-12/h4,6,9H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyKKJXWQVKLFAQSG-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-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-(methylaminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115188767
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
CID 117042160
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid?
The IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid (CID 116930667) is 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid is CCC(Cc1cc2c(cc1C)OCO2)C(=O)O.
What is the InChIKey of 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid?
The InChIKey is KKJXWQVKLFAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-9(13(14)15)5-10-6-12-11(4-8(10)2)16-7-17-12/h4,6,9H,3,5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid?
2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]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-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid is sourced from PubChem (CID 116930667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).