2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C17H29NO3S — CID 135846942

IUPAC2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCC/C(=N/OCC)C1=C(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/h12-13,19H,5-11H2,1-4H3/b18-14-
InChIKeyCSPPKDPQLUUTND-JXAWBTAJSA-N
MW327.49 g/mol
LogP4.50
Rot. Bonds9

About 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135846942) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135846942
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCC/C(=N/OCC)C1=C(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/h12-13,19H,5-11H2,1-4H3/b18-14-
InChIKeyCSPPKDPQLUUTND-JXAWBTAJSA-N
XLogP4.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137121331
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135783412
dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 174476049
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 136836638
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135602904
2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 174410887
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 40535006
2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
CID 173422914
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 136783603
(5R)-2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 137078095
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 173372278

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 135846942) is 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCC/C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CSPPKDPQLUUTND-JXAWBTAJSA-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/h12-13,19H,5-11H2,1-4H3/b18-14-.
What are the key properties of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 327.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135846942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).