ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate

C16H20O6 — CID 86642391

IUPACethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1coc(COC2CCCCO2)cc1=O
InChIInChI=1S/C16H20O6/c1-2-19-15(18)7-6-12-10-21-13(9-14(12)17)11-22-16-5-3-4-8-20-16/h6-7,9-10,16H,2-5,8,11H2,1H3/b7-6+
InChIKeyZAWQOWPCHRZTBH-VOTSOKGWSA-N
MW308.33 g/mol
LogP2.26
Rot. Bonds6

About ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate

ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate (PubChem CID 86642391) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate
PubChem CID86642391
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nameethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1coc(COC2CCCCO2)cc1=O
InChIInChI=1S/C16H20O6/c1-2-19-15(18)7-6-12-10-21-13(9-14(12)17)11-22-16-5-3-4-8-20-16/h6-7,9-10,16H,2-5,8,11H2,1H3/b7-6+
InChIKeyZAWQOWPCHRZTBH-VOTSOKGWSA-N
XLogP2.26
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate (CID 86642391) is ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1coc(COC2CCCCO2)cc1=O.
What is the InChIKey of ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate?
The InChIKey is ZAWQOWPCHRZTBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-19-15(18)7-6-12-10-21-13(9-14(12)17)11-22-16-5-3-4-8-20-16/h6-7,9-10,16H,2-5,8,11H2,1H3/b7-6+.
What are the key properties of ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate?
ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-(oxan-2-yloxymethyl)-4-oxopyran-3-yl]prop-2-enoate is sourced from PubChem (CID 86642391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).