ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate

C12H16O4 — CID 13164166

IUPACethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate
SMILESC/C=C/C1=C(C(=O)OCC)C(=O)C(C)CO1
InChIInChI=1S/C12H16O4/c1-4-6-9-10(12(14)15-5-2)11(13)8(3)7-16-9/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeySVQASIZDSIRAPF-GQCTYLIASA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds3

About ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate

ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate (PubChem CID 13164166) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate
PubChem CID13164166
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate
SMILESC/C=C/C1=C(C(=O)OCC)C(=O)C(C)CO1
InChIInChI=1S/C12H16O4/c1-4-6-9-10(12(14)15-5-2)11(13)8(3)7-16-9/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeySVQASIZDSIRAPF-GQCTYLIASA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate (CID 13164166) is ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate is C/C=C/C1=C(C(=O)OCC)C(=O)C(C)CO1.
What is the InChIKey of ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate?
The InChIKey is SVQASIZDSIRAPF-GQCTYLIASA-N. The full InChI is InChI=1S/C12H16O4/c1-4-6-9-10(12(14)15-5-2)11(13)8(3)7-16-9/h4,6,8H,5,7H2,1-3H3/b6-4+.
What are the key properties of ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate?
ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate is sourced from PubChem (CID 13164166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).