3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H24O6 — CID 59440516

IUPAC3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCC(=O)OC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H24O6/c1-4-17(2,3)16(21)22-8-7-12(18)23-14-11-6-5-10(9-11)13(14)15(19)20/h5-6,10-11,13-14H,4,7-9H2,1-3H3,(H,19,20)
InChIKeyMHORAOCXSZZBCC-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.17
Rot. Bonds7

About 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59440516) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID59440516
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCC(=O)OC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H24O6/c1-4-17(2,3)16(21)22-8-7-12(18)23-14-11-6-5-10(9-11)13(14)15(19)20/h5-6,10-11,13-14H,4,7-9H2,1-3H3,(H,19,20)
InChIKeyMHORAOCXSZZBCC-UHFFFAOYSA-N
XLogP2.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118
[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
CID 58067967
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91378268
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20761279
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114174147
(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091575
3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91136812
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59440516) is 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(C)(C)C(=O)OCCC(=O)OC1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MHORAOCXSZZBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-17(2,3)16(21)22-8-7-12(18)23-14-11-6-5-10(9-11)13(14)15(19)20/h5-6,10-11,13-14H,4,7-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59440516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).