5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one

C22H39NO3S — CID 135735639

IUPAC5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one
SMILESCCCCC/C(=N/OCCC)C1=C(O)CC(CC(CCC)SCC)CC1=O
InChIInChI=1S/C22H39NO3S/c1-5-9-10-12-19(23-26-13-7-3)22-20(24)15-17(16-21(22)25)14-18(11-6-2)27-8-4/h17-18,24H,5-16H2,1-4H3/b23-19-
InChIKeyYHAVRFJQMAPIFS-NMWGTECJSA-N
MW397.63 g/mol
LogP6.45
Rot. Bonds14

About 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one

5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135735639) has the molecular formula C22H39NO3S and a molecular weight of 397.63 g/mol. Its IUPAC name is 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one
PubChem CID135735639
Molecular FormulaC22H39NO3S
Molecular Weight397.63 g/mol
Exact Mass397.27
IUPAC Name5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one
SMILESCCCCC/C(=N/OCCC)C1=C(O)CC(CC(CCC)SCC)CC1=O
InChIInChI=1S/C22H39NO3S/c1-5-9-10-12-19(23-26-13-7-3)22-20(24)15-17(16-21(22)25)14-18(11-6-2)27-8-4/h17-18,24H,5-16H2,1-4H3/b23-19-
InChIKeyYHAVRFJQMAPIFS-NMWGTECJSA-N
XLogP6.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one (CID 135735639) is 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one is CCCCC/C(=N/OCCC)C1=C(O)CC(CC(CCC)SCC)CC1=O.
What is the InChIKey of 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is YHAVRFJQMAPIFS-NMWGTECJSA-N. The full InChI is InChI=1S/C22H39NO3S/c1-5-9-10-12-19(23-26-13-7-3)22-20(24)15-17(16-21(22)25)14-18(11-6-2)27-8-4/h17-18,24H,5-16H2,1-4H3/b23-19-.
What are the key properties of 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one?
5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 397.63 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135735639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).