6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one

C13H17NO4 — CID 135583518

IUPAC6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one
SMILESC=CCO/N=C(/CC)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C13H17NO4/c1-4-7-17-14-10(6-3)12-11(15)8-9(5-2)18-13(12)16/h4,8,15H,1,5-7H2,2-3H3/b14-10-
InChIKeyQCPQOJYWCABKOE-UVTDQMKNSA-N
MW251.28 g/mol
LogP2.22
Rot. Bonds6

About 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one

6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one (PubChem CID 135583518) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one
PubChem CID135583518
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one
SMILESC=CCO/N=C(/CC)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C13H17NO4/c1-4-7-17-14-10(6-3)12-11(15)8-9(5-2)18-13(12)16/h4,8,15H,1,5-7H2,2-3H3/b14-10-
InChIKeyQCPQOJYWCABKOE-UVTDQMKNSA-N
XLogP2.22
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.22
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 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one (CID 135583518) is 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one is C=CCO/N=C(/CC)c1c(O)cc(CC)oc1=O.
What is the InChIKey of 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one?
The InChIKey is QCPQOJYWCABKOE-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-7-17-14-10(6-3)12-11(15)8-9(5-2)18-13(12)16/h4,8,15H,1,5-7H2,2-3H3/b14-10-.
What are the key properties of 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one?
6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one has a molecular weight of 251.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 135583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).