butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate

C22H40O6 — CID 175418954

IUPACbutanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate
SMILESCCCC(=O)OC(=O)C(C)(C)C(C)C.CCCC(=O)OC(=O)C(C)C(C)(C)C
InChIInChI=1S/2C11H20O3/c1-6-7-9(12)14-10(13)8(2)11(3,4)5;1-6-7-9(12)14-10(13)11(4,5)8(2)3/h2*8H,6-7H2,1-5H3
InChIKeyJQXXNWWQXPQCDW-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.08
Rot. Bonds7

About butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate

butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate (PubChem CID 175418954) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Namebutanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate
PubChem CID175418954
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Namebutanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate
SMILESCCCC(=O)OC(=O)C(C)(C)C(C)C.CCCC(=O)OC(=O)C(C)C(C)(C)C
InChIInChI=1S/2C11H20O3/c1-6-7-9(12)14-10(13)8(2)11(3,4)5;1-6-7-9(12)14-10(13)11(4,5)8(2)3/h2*8H,6-7H2,1-5H3
InChIKeyJQXXNWWQXPQCDW-UHFFFAOYSA-N
XLogP5.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate
CID 175379550
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
sodium;butanoyl butanoate;hydride
CID 173362700
dibutanoyl butanedioate
CID 88643975
2-sulfanylpropan-2-yl butanoate
CID 142081562
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
CID 101145918
(2-fluoro-2-iodoacetyl) butanoate
CID 174647120
sodium;hydride;2-hydroxypropanoyl hexanoate
CID 173099387
2-aminopropyl butanoate
CID 87536199
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
3-aminopropanoyl butanoate
CID 175598137

Frequently Asked Questions

What is the IUPAC name of butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate?
The IUPAC name of butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate (CID 175418954) is butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate.
What is the SMILES notation for butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate?
The canonical SMILES for butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate is CCCC(=O)OC(=O)C(C)(C)C(C)C.CCCC(=O)OC(=O)C(C)C(C)(C)C.
What is the InChIKey of butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate?
The InChIKey is JQXXNWWQXPQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O3/c1-6-7-9(12)14-10(13)8(2)11(3,4)5;1-6-7-9(12)14-10(13)11(4,5)8(2)3/h2*8H,6-7H2,1-5H3.
What are the key properties of butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate?
butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate has a molecular weight of 400.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2,2,3-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate is sourced from PubChem (CID 175418954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).