methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate

C11H17NO3 — CID 165175650

IUPACmethyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(\C)C(=O)N(C)C
InChIInChI=1S/C11H17NO3/c1-8(10(13)12(3)4)6-7-9(2)11(14)15-5/h6-7H,1-5H3/b8-6+,9-7+
InChIKeyGVBGKBMYJVSDAW-CDJQDVQCSA-N
MW211.26 g/mol
LogP1.14
Rot. Bonds3

About methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate

methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate (PubChem CID 165175650) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
PubChem CID165175650
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(\C)C(=O)N(C)C
InChIInChI=1S/C11H17NO3/c1-8(10(13)12(3)4)6-7-9(2)11(14)15-5/h6-7H,1-5H3/b8-6+,9-7+
InChIKeyGVBGKBMYJVSDAW-CDJQDVQCSA-N
XLogP1.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate (CID 165175650) is methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate is COC(=O)/C(C)=C/C=C(\C)C(=O)N(C)C.
What is the InChIKey of methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate?
The InChIKey is GVBGKBMYJVSDAW-CDJQDVQCSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(10(13)12(3)4)6-7-9(2)11(14)15-5/h6-7H,1-5H3/b8-6+,9-7+.
What are the key properties of methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate?
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate has a molecular weight of 211.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 165175650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).