2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one

C18H29NO5S — CID 137241605

IUPAC2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESC/C=C/CO/N=C(\CC)C1=C(O)CC(CC(C)S(=O)(=O)CC)CC1=O
InChIInChI=1S/C18H29NO5S/c1-5-8-9-24-19-15(6-2)18-16(20)11-14(12-17(18)21)10-13(4)25(22,23)7-3/h5,8,13-14,20H,6-7,9-12H2,1-4H3/b8-5+,19-15+
InChIKeyTWFQTZWTDXECOO-ILAMNELRSA-N
MW371.50 g/mol
LogP3.35
Rot. Bonds9

About 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one

2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 137241605) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID137241605
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESC/C=C/CO/N=C(\CC)C1=C(O)CC(CC(C)S(=O)(=O)CC)CC1=O
InChIInChI=1S/C18H29NO5S/c1-5-8-9-24-19-15(6-2)18-16(20)11-14(12-17(18)21)10-13(4)25(22,23)7-3/h5,8,13-14,20H,6-7,9-12H2,1-4H3/b8-5+,19-15+
InChIKeyTWFQTZWTDXECOO-ILAMNELRSA-N
XLogP3.35
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 137196060
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316
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
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one
CID 151274125
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 135846942
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
CID 135556893
(5R)-2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
CID 137091140
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-3-hydroxycyclohex-2-en-1-one
CID 135512772
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143797

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 137241605) is 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one is C/C=C/CO/N=C(\CC)C1=C(O)CC(CC(C)S(=O)(=O)CC)CC1=O.
What is the InChIKey of 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is TWFQTZWTDXECOO-ILAMNELRSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-5-8-9-24-19-15(6-2)18-16(20)11-14(12-17(18)21)10-13(4)25(22,23)7-3/h5,8,13-14,20H,6-7,9-12H2,1-4H3/b8-5+,19-15+.
What are the key properties of 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 371.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 137241605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).