ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate

C18H24O6 — CID 14594794

IUPACethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate
SMILESCCCCCC(=O)/C=C/c1oc(=O)cc(OC)c1CC(=O)OCC
InChIInChI=1S/C18H24O6/c1-4-6-7-8-13(19)9-10-15-14(11-17(20)23-5-2)16(22-3)12-18(21)24-15/h9-10,12H,4-8,11H2,1-3H3/b10-9+
InChIKeyJTVXMFBQWIJSHI-MDZDMXLPSA-N
MW336.38 g/mol
LogP2.92
Rot. Bonds10

About ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate

ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate (PubChem CID 14594794) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate
PubChem CID14594794
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nameethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate
SMILESCCCCCC(=O)/C=C/c1oc(=O)cc(OC)c1CC(=O)OCC
InChIInChI=1S/C18H24O6/c1-4-6-7-8-13(19)9-10-15-14(11-17(20)23-5-2)16(22-3)12-18(21)24-15/h9-10,12H,4-8,11H2,1-3H3/b10-9+
InChIKeyJTVXMFBQWIJSHI-MDZDMXLPSA-N
XLogP2.92
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate (CID 14594794) is ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate is CCCCCC(=O)/C=C/c1oc(=O)cc(OC)c1CC(=O)OCC.
What is the InChIKey of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate?
The InChIKey is JTVXMFBQWIJSHI-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-6-7-8-13(19)9-10-15-14(11-17(20)23-5-2)16(22-3)12-18(21)24-15/h9-10,12H,4-8,11H2,1-3H3/b10-9+.
What are the key properties of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate?
ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate has a molecular weight of 336.38 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate is sourced from PubChem (CID 14594794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).