diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide

C14H24N2O6 — CID 145027604

IUPACdiethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide
SMILESC=C(C)CCNC(=O)C(C(=O)OCC)C(=O)OCC.NC=O
InChIInChI=1S/C13H21NO5.CH3NO/c1-5-18-12(16)10(13(17)19-6-2)11(15)14-8-7-9(3)4;2-1-3/h10H,3,5-8H2,1-2,4H3,(H,14,15);1H,(H2,2,3)
InChIKeyZJGUHXRRNNEKTE-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.09
Rot. Bonds8

About diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide

diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide (PubChem CID 145027604) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide
PubChem CID145027604
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Namediethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide
SMILESC=C(C)CCNC(=O)C(C(=O)OCC)C(=O)OCC.NC=O
InChIInChI=1S/C13H21NO5.CH3NO/c1-5-18-12(16)10(13(17)19-6-2)11(15)14-8-7-9(3)4;2-1-3/h10H,3,5-8H2,1-2,4H3,(H,14,15);1H,(H2,2,3)
InChIKeyZJGUHXRRNNEKTE-UHFFFAOYSA-N
XLogP-0.09
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide?
The IUPAC name of diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide (CID 145027604) is diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide.
What is the SMILES notation for diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide?
The canonical SMILES for diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide is C=C(C)CCNC(=O)C(C(=O)OCC)C(=O)OCC.NC=O.
What is the InChIKey of diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide?
The InChIKey is ZJGUHXRRNNEKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5.CH3NO/c1-5-18-12(16)10(13(17)19-6-2)11(15)14-8-7-9(3)4;2-1-3/h10H,3,5-8H2,1-2,4H3,(H,14,15);1H,(H2,2,3).
What are the key properties of diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide?
diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide has a molecular weight of 316.35 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-3-enylcarbamoyl)propanedioate;formamide is sourced from PubChem (CID 145027604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).