6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid

C11H12O5 — CID 91665036

IUPAC6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
SMILESCCCc1c(O)c(C(=O)O)cc2c1OCO2
InChIInChI=1S/C11H12O5/c1-2-3-6-9(12)7(11(13)14)4-8-10(6)16-5-15-8/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyVBGPNTNNUIHQOZ-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.77
Rot. Bonds3

About 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid

6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 91665036) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID91665036
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
SMILESCCCc1c(O)c(C(=O)O)cc2c1OCO2
InChIInChI=1S/C11H12O5/c1-2-3-6-9(12)7(11(13)14)4-8-10(6)16-5-15-8/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyVBGPNTNNUIHQOZ-UHFFFAOYSA-N
XLogP1.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium
CID 150864934
6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid (CID 91665036) is 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid is CCCc1c(O)c(C(=O)O)cc2c1OCO2.
What is the InChIKey of 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is VBGPNTNNUIHQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-3-6-9(12)7(11(13)14)4-8-10(6)16-5-15-8/h4,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid?
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 91665036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).