butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione

C17H28N2O6 — CID 155715085

IUPACbutanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C=CC1=O.CN(C)OC=O.O=CCCC=O
InChIInChI=1S/C10H15NO2.C4H6O2.C3H7NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13;5-3-1-2-4-6;1-4(2)6-3-5/h6-7H,2-5,8H2,1H3;3-4H,1-2H2;3H,1-2H3
InChIKeyYLSJHNZFUIPXOZ-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.29
Rot. Bonds10

About butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione

butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione (PubChem CID 155715085) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Namebutanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione
PubChem CID155715085
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Namebutanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C=CC1=O.CN(C)OC=O.O=CCCC=O
InChIInChI=1S/C10H15NO2.C4H6O2.C3H7NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13;5-3-1-2-4-6;1-4(2)6-3-5/h6-7H,2-5,8H2,1H3;3-4H,1-2H2;3H,1-2H3
InChIKeyYLSJHNZFUIPXOZ-UHFFFAOYSA-N
XLogP1.29
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.29
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione
CID 142369756
[Methyl(4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 144265351
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
CID 144648049
[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
CID 144980202
N-acetyl-N-methoxypropanamide;(Z)-N-methyl-4-oxo-N-(6-oxohexyl)but-2-enamide
CID 153371680
6-(2,5-dioxopyrrol-1-yl)hexanal;N-methoxy-N-methyl-4-oxobutanamide
CID 153371736
1-methoxypyrrolidine-2,5-dione;(Z)-N-methyl-4-oxo-N-(6-oxohexyl)but-2-enamide
CID 155721292
6-(2,5-dioxopyrrol-1-yl)hexanal;N-formyl-N-methoxybutanamide
CID 169179382
5-Ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate
CID 176555808
1-Hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate
CID 178144150

Frequently Asked Questions

What is the IUPAC name of butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione?
The IUPAC name of butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione (CID 155715085) is butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione.
What is the SMILES notation for butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione?
The canonical SMILES for butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C=CC1=O.CN(C)OC=O.O=CCCC=O.
What is the InChIKey of butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione?
The InChIKey is YLSJHNZFUIPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C4H6O2.C3H7NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13;5-3-1-2-4-6;1-4(2)6-3-5/h6-7H,2-5,8H2,1H3;3-4H,1-2H2;3H,1-2H3.
What are the key properties of butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione?
butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione has a molecular weight of 356.42 g/mol, XLogP of 1.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione is sourced from PubChem (CID 155715085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).