6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one

C13H19NO4 — CID 173457584

IUPAC6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one
SMILESCCC(=NOC(C)C)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C13H19NO4/c1-5-9-7-11(15)12(13(16)17-9)10(6-2)14-18-8(3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyJMHGMSYWHMHCJX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.45
Rot. Bonds5

About 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one

6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one (PubChem CID 173457584) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one
PubChem CID173457584
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one
SMILESCCC(=NOC(C)C)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C13H19NO4/c1-5-9-7-11(15)12(13(16)17-9)10(6-2)14-18-8(3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyJMHGMSYWHMHCJX-UHFFFAOYSA-N
XLogP2.45
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.45
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

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
7-ethoxyimino-3-ethyl-4-hydroxy-8-methyl-6H-chromen-2-one
CID 88250056
Butanoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88397588
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
3-(1-ethoxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230273
5-bromo-3-[1-(N-ethoxyamino)-propylidene]-6-ethyl-3,4-dihydro-2H-pyran-2,4-dione
CID 136354632
4-hydroxy-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136441398
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one?
The IUPAC name of 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one (CID 173457584) is 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one.
What is the SMILES notation for 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one?
The canonical SMILES for 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one is CCC(=NOC(C)C)c1c(O)cc(CC)oc1=O.
What is the InChIKey of 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one?
The InChIKey is JMHGMSYWHMHCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-9-7-11(15)12(13(16)17-9)10(6-2)14-18-8(3)4/h7-8,15H,5-6H2,1-4H3.
What are the key properties of 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one?
6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one has a molecular weight of 253.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one is sourced from PubChem (CID 173457584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).