[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate

C20H33NO4S — CID 88754280

IUPAC[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate
SMILESCCC/C(=N\OCC)C1=C(OC(=O)CC)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C20H33NO4S/c1-6-10-16(21-24-8-3)20-17(22)12-15(11-14(5)26-9-4)13-18(20)25-19(23)7-2/h14-15H,6-13H2,1-5H3/b21-16+
InChIKeySDGLJNNKFLCMDK-LTGZKZEYSA-N
MW383.55 g/mol
LogP4.90
Rot. Bonds11

About [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate

[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate (PubChem CID 88754280) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate.

Molecular Properties

Compound Name[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate
PubChem CID88754280
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate
SMILESCCC/C(=N\OCC)C1=C(OC(=O)CC)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C20H33NO4S/c1-6-10-16(21-24-8-3)20-17(22)12-15(11-14(5)26-9-4)13-18(20)25-19(23)7-2/h14-15H,6-13H2,1-5H3/b21-16+
InChIKeySDGLJNNKFLCMDK-LTGZKZEYSA-N
XLogP4.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate?
The IUPAC name of [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate (CID 88754280) is [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate.
What is the SMILES notation for [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate?
The canonical SMILES for [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate is CCC/C(=N\OCC)C1=C(OC(=O)CC)CC(CC(C)SCC)CC1=O.
What is the InChIKey of [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate?
The InChIKey is SDGLJNNKFLCMDK-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-6-10-16(21-24-8-3)20-17(22)12-15(11-14(5)26-9-4)13-18(20)25-19(23)7-2/h14-15H,6-13H2,1-5H3/b21-16+.
What are the key properties of [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate?
[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate has a molecular weight of 383.55 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate is sourced from PubChem (CID 88754280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).