diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate

C17H31NO5 — CID 599713

IUPACdiethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate
SMILESCCCCCCCN(C)C(=O)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H31NO5/c1-5-8-9-10-11-12-18(4)15(19)13-14(16(20)22-6-2)17(21)23-7-3/h14H,5-13H2,1-4H3
InChIKeyJRIIAPKMYOPMMK-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.55
Rot. Bonds12

About diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate

diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate (PubChem CID 599713) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate
PubChem CID599713
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namediethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate
SMILESCCCCCCCN(C)C(=O)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H31NO5/c1-5-8-9-10-11-12-18(4)15(19)13-14(16(20)22-6-2)17(21)23-7-3/h14H,5-13H2,1-4H3
InChIKeyJRIIAPKMYOPMMK-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.55
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate (CID 599713) is diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate is CCCCCCCN(C)C(=O)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate?
The InChIKey is JRIIAPKMYOPMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-5-8-9-10-11-12-18(4)15(19)13-14(16(20)22-6-2)17(21)23-7-3/h14H,5-13H2,1-4H3.
What are the key properties of diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate?
diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate has a molecular weight of 329.44 g/mol, XLogP of 2.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[heptyl(methyl)amino]-2-oxoethyl]propanedioate is sourced from PubChem (CID 599713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).