2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione

C17H24ClNO4 — CID 10065932

IUPAC2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione
SMILESCC/C(=N\OC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O
InChIInChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,17H,2,4-5,7-11H2,1H3/b6-3+,19-14+
InChIKeyLHTJZXMWYGUVJS-BMVIKAAMSA-N
MW341.84 g/mol
LogP3.11
Rot. Bonds6

About 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione

2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione (PubChem CID 10065932) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione
PubChem CID10065932
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione
SMILESCC/C(=N\OC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O
InChIInChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,17H,2,4-5,7-11H2,1H3/b6-3+,19-14+
InChIKeyLHTJZXMWYGUVJS-BMVIKAAMSA-N
XLogP3.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.11
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione (CID 10065932) is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione is CC/C(=N\OC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O.
What is the InChIKey of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione?
The InChIKey is LHTJZXMWYGUVJS-BMVIKAAMSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,17H,2,4-5,7-11H2,1H3/b6-3+,19-14+.
What are the key properties of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione?
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione has a molecular weight of 341.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(oxan-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 10065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).