[(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate

C12H20O3 — CID 135086031

IUPAC[(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\COC(=O)C(C)(C)C)CCC=O
InChIInChI=1S/C12H20O3/c1-10(6-5-8-13)7-9-15-11(14)12(2,3)4/h7-8H,5-6,9H2,1-4H3/b10-7+
InChIKeyYYTYAZSZZMWKIV-JXMROGBWSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds5

About [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate

[(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate (PubChem CID 135086031) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate
PubChem CID135086031
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\COC(=O)C(C)(C)C)CCC=O
InChIInChI=1S/C12H20O3/c1-10(6-5-8-13)7-9-15-11(14)12(2,3)4/h7-8H,5-6,9H2,1-4H3/b10-7+
InChIKeyYYTYAZSZZMWKIV-JXMROGBWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate (CID 135086031) is [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate is C/C(=C\COC(=O)C(C)(C)C)CCC=O.
What is the InChIKey of [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is YYTYAZSZZMWKIV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(6-5-8-13)7-9-15-11(14)12(2,3)4/h7-8H,5-6,9H2,1-4H3/b10-7+.
What are the key properties of [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate?
[(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-6-oxohex-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135086031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).