4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

C15H23NO5 — CID 173406889

IUPAC4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCCCC(=NOCC)C1=C(O)CC(CC)(C(=O)O)CC1=O
InChIInChI=1S/C15H23NO5/c1-4-7-10(16-21-6-3)13-11(17)8-15(5-2,14(19)20)9-12(13)18/h17H,4-9H2,1-3H3,(H,19,20)
InChIKeyRRIAVILZPIIZSB-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.84
Rot. Bonds7

About 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 173406889) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID173406889
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCCCC(=NOCC)C1=C(O)CC(CC)(C(=O)O)CC1=O
InChIInChI=1S/C15H23NO5/c1-4-7-10(16-21-6-3)13-11(17)8-15(5-2,14(19)20)9-12(13)18/h17H,4-9H2,1-3H3,(H,19,20)
InChIKeyRRIAVILZPIIZSB-UHFFFAOYSA-N
XLogP2.84
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one
CID 135665275
5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 165363421
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 135846942
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 173372278
5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one
CID 165363422
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135666733
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

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid (CID 173406889) is 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid is CCCC(=NOCC)C1=C(O)CC(CC)(C(=O)O)CC1=O.
What is the InChIKey of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is RRIAVILZPIIZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-4-7-10(16-21-6-3)13-11(17)8-15(5-2,14(19)20)9-12(13)18/h17H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 173406889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).