2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione

C17H29NO3S — CID 6376139

IUPAC2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCC/C(=N\OCC)C1C(=O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3/b18-14+
InChIKeyNMHGOXYVOKDNHF-NBVRZTHBSA-N
MW327.49 g/mol
LogP3.88
Rot. Bonds9

About 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione

2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione (PubChem CID 6376139) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
PubChem CID6376139
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCC/C(=N\OCC)C1C(=O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3/b18-14+
InChIKeyNMHGOXYVOKDNHF-NBVRZTHBSA-N
XLogP3.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione (CID 6376139) is 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione is CCC/C(=N\OCC)C1C(=O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
The InChIKey is NMHGOXYVOKDNHF-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3/b18-14+.
What are the key properties of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione has a molecular weight of 327.49 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 6376139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).