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

C12H14O5 — CID 62399238

IUPAC2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-2-8(12(14)15)11(13)7-3-4-9-10(5-7)17-6-16-9/h3-5,8,11,13H,2,6H2,1H3,(H,14,15)
InChIKeyBEGIOTOMYMANHG-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.56
Rot. Bonds4

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

2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid (PubChem CID 62399238) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
PubChem CID62399238
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-2-8(12(14)15)11(13)7-3-4-9-10(5-7)17-6-16-9/h3-5,8,11,13H,2,6H2,1H3,(H,14,15)
InChIKeyBEGIOTOMYMANHG-UHFFFAOYSA-N
XLogP1.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid (CID 62399238) is 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid?
The InChIKey is BEGIOTOMYMANHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-8(12(14)15)11(13)7-3-4-9-10(5-7)17-6-16-9/h3-5,8,11,13H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid?
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid is sourced from PubChem (CID 62399238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).