[(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate

C11H18ClNO3 — CID 131730031

IUPAC[(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate
SMILESCC/C(C(N)=O)=C(/CC)C(C)OC(=O)CCl
InChIInChI=1S/C11H18ClNO3/c1-4-8(9(5-2)11(13)15)7(3)16-10(14)6-12/h7H,4-6H2,1-3H3,(H2,13,15)/b9-8+
InChIKeyXMUYAXUQEAGOCO-CMDGGOBGSA-N
MW247.72 g/mol
LogP1.76
Rot. Bonds6

About [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate

[(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate (PubChem CID 131730031) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate
PubChem CID131730031
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name[(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate
SMILESCC/C(C(N)=O)=C(/CC)C(C)OC(=O)CCl
InChIInChI=1S/C11H18ClNO3/c1-4-8(9(5-2)11(13)15)7(3)16-10(14)6-12/h7H,4-6H2,1-3H3,(H2,13,15)/b9-8+
InChIKeyXMUYAXUQEAGOCO-CMDGGOBGSA-N
XLogP1.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate?
The IUPAC name of [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate (CID 131730031) is [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate.
What is the SMILES notation for [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate?
The canonical SMILES for [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate is CC/C(C(N)=O)=C(/CC)C(C)OC(=O)CCl.
What is the InChIKey of [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate?
The InChIKey is XMUYAXUQEAGOCO-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-4-8(9(5-2)11(13)15)7(3)16-10(14)6-12/h7H,4-6H2,1-3H3,(H2,13,15)/b9-8+.
What are the key properties of [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate?
[(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate has a molecular weight of 247.72 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-carbamoyl-3-ethylhex-3-en-2-yl] 2-chloroacetate is sourced from PubChem (CID 131730031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).