3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one

C14H19NO4 — CID 173457918

IUPAC3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
SMILESC=CCON=C(CC)c1c(O)cc(CCC)oc1=O
InChIInChI=1S/C14H19NO4/c1-4-7-10-9-12(16)13(14(17)19-10)11(6-3)15-18-8-5-2/h5,9,16H,2,4,6-8H2,1,3H3
InChIKeyQFXSZBVADXUUJR-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.61
Rot. Bonds7

About 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one

3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one (PubChem CID 173457918) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one.

Molecular Properties

Compound Name3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
PubChem CID173457918
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
SMILESC=CCON=C(CC)c1c(O)cc(CCC)oc1=O
InChIInChI=1S/C14H19NO4/c1-4-7-10-9-12(16)13(14(17)19-10)11(6-3)15-18-8-5-2/h5,9,16H,2,4,6-8H2,1,3H3
InChIKeyQFXSZBVADXUUJR-UHFFFAOYSA-N
XLogP2.61
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.61
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135532221
10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate
CID 19018525
[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate
CID 54134833
[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate
CID 54249063
3-(2-Ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid
CID 87724354
7-ethoxyimino-3-ethyl-4-hydroxy-8-methyl-6H-chromen-2-one
CID 88250056
Butanoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88397588
Pent-4-enoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88482883
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 122521217
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
3-(1-allyloxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230272

Frequently Asked Questions

What is the IUPAC name of 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
The IUPAC name of 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one (CID 173457918) is 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one.
What is the SMILES notation for 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
The canonical SMILES for 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one is C=CCON=C(CC)c1c(O)cc(CCC)oc1=O.
What is the InChIKey of 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
The InChIKey is QFXSZBVADXUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-7-10-9-12(16)13(14(17)19-10)11(6-3)15-18-8-5-2/h5,9,16H,2,4,6-8H2,1,3H3.
What are the key properties of 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one has a molecular weight of 265.31 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one is sourced from PubChem (CID 173457918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).