[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate

C16H21NO5 — CID 54249063

IUPAC[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate
SMILESC=CCON=C(CCC)c1c(OC(=O)CC)cc(C)oc1=O
InChIInChI=1S/C16H21NO5/c1-5-8-12(17-20-9-6-2)15-13(22-14(18)7-3)10-11(4)21-16(15)19/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyQVLFTUSESIGXNY-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.97
Rot. Bonds8

About [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate

[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate (PubChem CID 54249063) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate.

Molecular Properties

Compound Name[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate
PubChem CID54249063
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate
SMILESC=CCON=C(CCC)c1c(OC(=O)CC)cc(C)oc1=O
InChIInChI=1S/C16H21NO5/c1-5-8-12(17-20-9-6-2)15-13(22-14(18)7-3)10-11(4)21-16(15)19/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyQVLFTUSESIGXNY-UHFFFAOYSA-N
XLogP2.97
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate?
The IUPAC name of [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate (CID 54249063) is [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate.
What is the SMILES notation for [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate?
The canonical SMILES for [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate is C=CCON=C(CCC)c1c(OC(=O)CC)cc(C)oc1=O.
What is the InChIKey of [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate?
The InChIKey is QVLFTUSESIGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-8-12(17-20-9-6-2)15-13(22-14(18)7-3)10-11(4)21-16(15)19/h6,10H,2,5,7-9H2,1,3-4H3.
What are the key properties of [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate?
[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate has a molecular weight of 307.35 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate is sourced from PubChem (CID 54249063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).