4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid

C17H24O11 — CID 21045150

IUPAC4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C17H24O11/c1-4-17(2,3)16(26)28-6-7(18)5-27-15(25)11-9(13(21)22)8(12(19)20)10(11)14(23)24/h7-11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyRUPUYLMDFPPMKI-UHFFFAOYSA-N
MW404.37 g/mol
LogP-0.40
Rot. Bonds10

About 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid

4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid (PubChem CID 21045150) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
PubChem CID21045150
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C17H24O11/c1-4-17(2,3)16(26)28-6-7(18)5-27-15(25)11-9(13(21)22)8(12(19)20)10(11)14(23)24/h7-11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyRUPUYLMDFPPMKI-UHFFFAOYSA-N
XLogP-0.40
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid (CID 21045150) is 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid is CCC(C)(C)C(=O)OCC(O)COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid?
The InChIKey is RUPUYLMDFPPMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O11/c1-4-17(2,3)16(26)28-6-7(18)5-27-15(25)11-9(13(21)22)8(12(19)20)10(11)14(23)24/h7-11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid?
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid has a molecular weight of 404.37 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 21045150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).