diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate

C15H25NO5 — CID 71417691

IUPACdiethyl 2-[acetyl(hex-5-enyl)amino]propanedioate
SMILESC=CCCCCN(C(C)=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-5-8-9-10-11-16(12(4)17)13(14(18)20-6-2)15(19)21-7-3/h5,13H,1,6-11H2,2-4H3
InChIKeyCRYSQJMBSKKQAB-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.69
Rot. Bonds10

About diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate

diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate (PubChem CID 71417691) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[acetyl(hex-5-enyl)amino]propanedioate
PubChem CID71417691
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namediethyl 2-[acetyl(hex-5-enyl)amino]propanedioate
SMILESC=CCCCCN(C(C)=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-5-8-9-10-11-16(12(4)17)13(14(18)20-6-2)15(19)21-7-3/h5,13H,1,6-11H2,2-4H3
InChIKeyCRYSQJMBSKKQAB-UHFFFAOYSA-N
XLogP1.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-hex-5-enyl-N-prop-1-en-2-ylcarbamate
CID 101149478
ethyl 2-chloro-3-oxonon-8-enoate
CID 14175058
ethyl 2-ethyloct-7-enoate
CID 175101308
deca-1,9-diene;ethyl carbamate
CID 158614970
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl hept-6-enoate
CID 560341
ethyl hex-5-enyl carbonate
CID 45140691
ethane;N-methyl-N-pent-4-enylacetamide
CID 143214157
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
acetic acid;oct-1-ene
CID 159976970
N-methyl-N-pent-4-enylpropanamide
CID 115640317
methyl 2-(dimethylamino)non-8-enoate
CID 58307946

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate?
The IUPAC name of diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate (CID 71417691) is diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate is C=CCCCCN(C(C)=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate?
The InChIKey is CRYSQJMBSKKQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-8-9-10-11-16(12(4)17)13(14(18)20-6-2)15(19)21-7-3/h5,13H,1,6-11H2,2-4H3.
What are the key properties of diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate?
diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate has a molecular weight of 299.37 g/mol, XLogP of 1.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[acetyl(hex-5-enyl)amino]propanedioate is sourced from PubChem (CID 71417691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).