[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate

C15H17NO4 — CID 67914490

IUPAC[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate
SMILESCC(=O)C(OC(=O)c1ccccc1)C(=O)/C=C\N(C)C
InChIInChI=1S/C15H17NO4/c1-11(17)14(13(18)9-10-16(2)3)20-15(19)12-7-5-4-6-8-12/h4-10,14H,1-3H3/b10-9-
InChIKeyDJAFRBRAKKKJJU-KTKRTIGZSA-N
MW275.30 g/mol
LogP1.45
Rot. Bonds6

About [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate

[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate (PubChem CID 67914490) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate
PubChem CID67914490
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate
SMILESCC(=O)C(OC(=O)c1ccccc1)C(=O)/C=C\N(C)C
InChIInChI=1S/C15H17NO4/c1-11(17)14(13(18)9-10-16(2)3)20-15(19)12-7-5-4-6-8-12/h4-10,14H,1-3H3/b10-9-
InChIKeyDJAFRBRAKKKJJU-KTKRTIGZSA-N
XLogP1.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethenyl benzoate
CID 129240489
2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate
CID 19873351
2-benzoyloxy-3-methylbut-3-enoic acid
CID 10922026
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 70796761
1-phenylethyl benzoate
CID 174857426
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate?
The IUPAC name of [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate (CID 67914490) is [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate.
What is the SMILES notation for [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate?
The canonical SMILES for [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate is CC(=O)C(OC(=O)c1ccccc1)C(=O)/C=C\N(C)C.
What is the InChIKey of [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate?
The InChIKey is DJAFRBRAKKKJJU-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11(17)14(13(18)9-10-16(2)3)20-15(19)12-7-5-4-6-8-12/h4-10,14H,1-3H3/b10-9-.
What are the key properties of [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate?
[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate has a molecular weight of 275.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate is sourced from PubChem (CID 67914490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).