[(E)-3,4-dioxohexan-2-ylideneamino] acetate

C8H11NO4 — CID 88531746

IUPAC[(E)-3,4-dioxohexan-2-ylideneamino] acetate
SMILESCCC(=O)C(=O)/C(C)=N/OC(C)=O
InChIInChI=1S/C8H11NO4/c1-4-7(11)8(12)5(2)9-13-6(3)10/h4H2,1-3H3/b9-5+
InChIKeySWQSOTQEKOFKEV-WEVVVXLNSA-N
MW185.18 g/mol
LogP0.47
Rot. Bonds4

About [(E)-3,4-dioxohexan-2-ylideneamino] acetate

[(E)-3,4-dioxohexan-2-ylideneamino] acetate (PubChem CID 88531746) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is [(E)-3,4-dioxohexan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-3,4-dioxohexan-2-ylideneamino] acetate
PubChem CID88531746
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name[(E)-3,4-dioxohexan-2-ylideneamino] acetate
SMILESCCC(=O)C(=O)/C(C)=N/OC(C)=O
InChIInChI=1S/C8H11NO4/c1-4-7(11)8(12)5(2)9-13-6(3)10/h4H2,1-3H3/b9-5+
InChIKeySWQSOTQEKOFKEV-WEVVVXLNSA-N
XLogP0.47
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
CID 173378652
[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
(1-ethoxypropylideneamino) acetate
CID 157010726
[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
CID 162411014
[(E)-[2-(hydroxyamino)-2-methylpentan-3-ylidene]amino] acetate
CID 55250781
CID 162314144
CID 162314144
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
(2,4-dimethylpentan-3-ylideneamino) acetate
CID 129117701
4-ethyl-5-methylhex-4-en-3-one
CID 130026658
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670
[(E)-6-cyanononan-3-ylideneamino] acetate
CID 118511280

Frequently Asked Questions

What is the IUPAC name of [(E)-3,4-dioxohexan-2-ylideneamino] acetate?
The IUPAC name of [(E)-3,4-dioxohexan-2-ylideneamino] acetate (CID 88531746) is [(E)-3,4-dioxohexan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-3,4-dioxohexan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-3,4-dioxohexan-2-ylideneamino] acetate is CCC(=O)C(=O)/C(C)=N/OC(C)=O.
What is the InChIKey of [(E)-3,4-dioxohexan-2-ylideneamino] acetate?
The InChIKey is SWQSOTQEKOFKEV-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4-7(11)8(12)5(2)9-13-6(3)10/h4H2,1-3H3/b9-5+.
What are the key properties of [(E)-3,4-dioxohexan-2-ylideneamino] acetate?
[(E)-3,4-dioxohexan-2-ylideneamino] acetate has a molecular weight of 185.18 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4-dioxohexan-2-ylideneamino] acetate is sourced from PubChem (CID 88531746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).