tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid

C20H40O4 — CID 160513867

IUPACtert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(C)(C)C.CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/2C10H20O2/c1-9(2,3)7-8(11)12-10(4,5)6;1-9(2,3)7(8(11)12)10(4,5)6/h7H2,1-6H3;7H,1-6H3,(H,11,12)
InChIKeyQTJUVYJOGCGIGG-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.54
Rot. Bonds2

About tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid

tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid (PubChem CID 160513867) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Nametert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
PubChem CID160513867
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Nametert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(C)(C)C.CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/2C10H20O2/c1-9(2,3)7-8(11)12-10(4,5)6;1-9(2,3)7(8(11)12)10(4,5)6/h7H2,1-6H3;7H,1-6H3,(H,11,12)
InChIKeyQTJUVYJOGCGIGG-UHFFFAOYSA-N
XLogP5.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid?
The IUPAC name of tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid (CID 160513867) is tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid.
What is the SMILES notation for tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid?
The canonical SMILES for tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(C)(C)C.CC(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid?
The InChIKey is QTJUVYJOGCGIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2/c1-9(2,3)7-8(11)12-10(4,5)6;1-9(2,3)7(8(11)12)10(4,5)6/h7H2,1-6H3;7H,1-6H3,(H,11,12).
What are the key properties of tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid?
tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid has a molecular weight of 344.54 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 160513867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).