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

C22H37NO4S — CID 20535533

IUPAC[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate
SMILESCCCCC(=O)OC1=C(/C(CCC)=N/OCC)C(=O)CC(CC(C)SCC)C1
InChIInChI=1S/C22H37NO4S/c1-6-10-12-21(25)27-20-15-17(13-16(5)28-9-4)14-19(24)22(20)18(11-7-2)23-26-8-3/h16-17H,6-15H2,1-5H3/b23-18+
InChIKeyDQNSYYQCCLEEGN-PTGBLXJZSA-N
MW411.61 g/mol
LogP5.68
Rot. Bonds13

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

[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate (PubChem CID 20535533) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate.

Molecular Properties

Compound Name[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate
PubChem CID20535533
Molecular FormulaC22H37NO4S
Molecular Weight411.61 g/mol
Exact Mass411.24
IUPAC Name[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate
SMILESCCCCC(=O)OC1=C(/C(CCC)=N/OCC)C(=O)CC(CC(C)SCC)C1
InChIInChI=1S/C22H37NO4S/c1-6-10-12-21(25)27-20-15-17(13-16(5)28-9-4)14-19(24)22(20)18(11-7-2)23-26-8-3/h16-17H,6-15H2,1-5H3/b23-18+
InChIKeyDQNSYYQCCLEEGN-PTGBLXJZSA-N
XLogP5.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.68
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] pentanoate?
The IUPAC name of [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate (CID 20535533) is [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate.
What is the SMILES notation for [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate?
The canonical SMILES for [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate is CCCCC(=O)OC1=C(/C(CCC)=N/OCC)C(=O)CC(CC(C)SCC)C1.
What is the InChIKey of [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate?
The InChIKey is DQNSYYQCCLEEGN-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-6-10-12-21(25)27-20-15-17(13-16(5)28-9-4)14-19(24)22(20)18(11-7-2)23-26-8-3/h16-17H,6-15H2,1-5H3/b23-18+.
What are the key properties of [2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate?
[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate has a molecular weight of 411.61 g/mol, XLogP of 5.68, 13 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] pentanoate is sourced from PubChem (CID 20535533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).