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

C23H42O6 — CID 175379550

IUPACbutanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate
SMILESCCCC(=O)OC(=O)C(C)(C)C(C)(C)C.CCCC(=O)OC(=O)C(C)(C)C(C)C
InChIInChI=1S/C12H22O3.C11H20O3/c1-7-8-9(13)15-10(14)12(5,6)11(2,3)4;1-6-7-9(12)14-10(13)11(4,5)8(2)3/h7-8H2,1-6H3;8H,6-7H2,1-5H3
InChIKeyVIGPTKOWJJBLQO-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.47
Rot. Bonds7

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

butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate (PubChem CID 175379550) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Namebutanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate
PubChem CID175379550
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namebutanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate
SMILESCCCC(=O)OC(=O)C(C)(C)C(C)(C)C.CCCC(=O)OC(=O)C(C)(C)C(C)C
InChIInChI=1S/C12H22O3.C11H20O3/c1-7-8-9(13)15-10(14)12(5,6)11(2,3)4;1-6-7-9(12)14-10(13)11(4,5)8(2)3/h7-8H2,1-6H3;8H,6-7H2,1-5H3
InChIKeyVIGPTKOWJJBLQO-UHFFFAOYSA-N
XLogP5.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.47
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-trimethylbutanoate;butanoyl 2,3,3-trimethylbutanoate
CID 175418954
sodium;butanoyl butanoate;hydride
CID 173362700
dibutanoyl butanedioate
CID 88643975
2-sulfanylpropan-2-yl butanoate
CID 142081562
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
CID 101145918
CID 173079195
CID 173079195
2,2,3,3-tetramethyl-N-[2-(2,2,3-trimethylbutanoylamino)ethyl]butanamide
CID 59105475
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
2,2,3-trimethyl-3-propan-2-ylheptan-4-one
CID 170848971
2-aminopropyl butanoate
CID 87536199

Frequently Asked Questions

What is the IUPAC name of butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate?
The IUPAC name of butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate (CID 175379550) is butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate.
What is the SMILES notation for butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate?
The canonical SMILES for butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate is CCCC(=O)OC(=O)C(C)(C)C(C)(C)C.CCCC(=O)OC(=O)C(C)(C)C(C)C.
What is the InChIKey of butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate?
The InChIKey is VIGPTKOWJJBLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C11H20O3/c1-7-8-9(13)15-10(14)12(5,6)11(2,3)4;1-6-7-9(12)14-10(13)11(4,5)8(2)3/h7-8H2,1-6H3;8H,6-7H2,1-5H3.
What are the key properties of butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate?
butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate has a molecular weight of 414.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate is sourced from PubChem (CID 175379550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).