2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate

C11H19NO3 — CID 87453418

IUPAC2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
SMILESC=CC(=O)C(CC)(C(=O)[O-])[N+](C)(C)CC
InChIInChI=1S/C11H19NO3/c1-6-9(13)11(7-2,10(14)15)12(4,5)8-3/h6H,1,7-8H2,2-5H3
InChIKeyVLDGWWZWEJWVQC-UHFFFAOYSA-N
MW213.28 g/mol
LogP-0.26
Rot. Bonds6

About 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate

2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate (PubChem CID 87453418) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
PubChem CID87453418
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
SMILESC=CC(=O)C(CC)(C(=O)[O-])[N+](C)(C)CC
InChIInChI=1S/C11H19NO3/c1-6-9(13)11(7-2,10(14)15)12(4,5)8-3/h6H,1,7-8H2,2-5H3
InChIKeyVLDGWWZWEJWVQC-UHFFFAOYSA-N
XLogP-0.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate?
The IUPAC name of 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate (CID 87453418) is 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate.
What is the SMILES notation for 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate?
The canonical SMILES for 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate is C=CC(=O)C(CC)(C(=O)[O-])[N+](C)(C)CC.
What is the InChIKey of 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate?
The InChIKey is VLDGWWZWEJWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-9(13)11(7-2,10(14)15)12(4,5)8-3/h6H,1,7-8H2,2-5H3.
What are the key properties of 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate?
2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate has a molecular weight of 213.28 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate is sourced from PubChem (CID 87453418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).