butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide

C15H26N2O6 — CID 169183807

IUPACbutanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide
SMILESCN(CCC=O)C(=O)/C=C\C=O.CON(C)C.O=CCCC=O
InChIInChI=1S/C8H11NO3.C4H6O2.C3H9NO/c1-9(5-3-7-11)8(12)4-2-6-10;5-3-1-2-4-6;1-4(2)5-3/h2,4,6-7H,3,5H2,1H3;3-4H,1-2H2;1-3H3/b4-2-;;
InChIKeyAZAZLZYIBPSURB-IUDDPPFWSA-N
MW330.38 g/mol
LogP0.06
Rot. Bonds9

About butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide

butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide (PubChem CID 169183807) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide.

Molecular Properties

Compound Namebutanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide
PubChem CID169183807
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Namebutanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide
SMILESCN(CCC=O)C(=O)/C=C\C=O.CON(C)C.O=CCCC=O
InChIInChI=1S/C8H11NO3.C4H6O2.C3H9NO/c1-9(5-3-7-11)8(12)4-2-6-10;5-3-1-2-4-6;1-4(2)5-3/h2,4,6-7H,3,5H2,1H3;3-4H,1-2H2;1-3H3/b4-2-;;
InChIKeyAZAZLZYIBPSURB-IUDDPPFWSA-N
XLogP0.06
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide
CID 134388314
3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
CID 142465060
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
CID 144648049
amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde
CID 144752106
[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
CID 144980202
ethane;methanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide
CID 145664720
[methyl(4-oxobutanoyl)amino] 4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 163367747
(Z)-N-formyl-N-(3-oxopropyl)but-2-enamide;N-methoxy-N-methyl-4-oxobutanamide
CID 170762642
[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 171560937
ethane;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
CID 176697767
(E)-N-methyl-N-(3-oxopropyl)but-2-enamide
CID 10898932
(Z)-N-formyl-N-(3-oxopropyl)but-2-enamide
CID 170571009

Frequently Asked Questions

What is the IUPAC name of butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide?
The IUPAC name of butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide (CID 169183807) is butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide.
What is the SMILES notation for butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide?
The canonical SMILES for butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide is CN(CCC=O)C(=O)/C=C\C=O.CON(C)C.O=CCCC=O.
What is the InChIKey of butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide?
The InChIKey is AZAZLZYIBPSURB-IUDDPPFWSA-N. The full InChI is InChI=1S/C8H11NO3.C4H6O2.C3H9NO/c1-9(5-3-7-11)8(12)4-2-6-10;5-3-1-2-4-6;1-4(2)5-3/h2,4,6-7H,3,5H2,1H3;3-4H,1-2H2;1-3H3/b4-2-;;.
What are the key properties of butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide?
butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide has a molecular weight of 330.38 g/mol, XLogP of 0.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide is sourced from PubChem (CID 169183807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).