4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid

C11H12O5 — CID 117321368

IUPAC4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
SMILESO=C(O)CCCc1cc(O)cc2c1OCO2
InChIInChI=1S/C11H12O5/c12-8-4-7(2-1-3-10(13)14)11-9(5-8)15-6-16-11/h4-5,12H,1-3,6H2,(H,13,14)
InChIKeyLNWNOWYGPKGCPK-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.53
Rot. Bonds4

About 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid

4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid (PubChem CID 117321368) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
PubChem CID117321368
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
SMILESO=C(O)CCCc1cc(O)cc2c1OCO2
InChIInChI=1S/C11H12O5/c12-8-4-7(2-1-3-10(13)14)11-9(5-8)15-6-16-11/h4-5,12H,1-3,6H2,(H,13,14)
InChIKeyLNWNOWYGPKGCPK-UHFFFAOYSA-N
XLogP1.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
6-(2,5-dihydroxyphenyl)hexanoic acid
CID 54544724
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid?
The IUPAC name of 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid (CID 117321368) is 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid.
What is the SMILES notation for 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid?
The canonical SMILES for 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid is O=C(O)CCCc1cc(O)cc2c1OCO2.
What is the InChIKey of 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid?
The InChIKey is LNWNOWYGPKGCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-8-4-7(2-1-3-10(13)14)11-9(5-8)15-6-16-11/h4-5,12H,1-3,6H2,(H,13,14).
What are the key properties of 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid?
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid is sourced from PubChem (CID 117321368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).