2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid

C12H12O5 — CID 117344317

IUPAC2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
SMILESCC(C)c1cc2c(cc1C(=O)C(=O)O)OCO2
InChIInChI=1S/C12H12O5/c1-6(2)7-3-9-10(17-5-16-9)4-8(7)11(13)12(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyHLOYZNTZCVXYIJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.81
Rot. Bonds3

About 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid

2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 117344317) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
PubChem CID117344317
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
SMILESCC(C)c1cc2c(cc1C(=O)C(=O)O)OCO2
InChIInChI=1S/C12H12O5/c1-6(2)7-3-9-10(17-5-16-9)4-8(7)11(13)12(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyHLOYZNTZCVXYIJ-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
CID 117361783
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
CID 59650066
2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid (CID 117344317) is 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid is CC(C)c1cc2c(cc1C(=O)C(=O)O)OCO2.
What is the InChIKey of 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is HLOYZNTZCVXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6(2)7-3-9-10(17-5-16-9)4-8(7)11(13)12(14)15/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid?
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 236.22 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 117344317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).