ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate

C11H10O7 — CID 87669463

IUPACethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1coc(OC(=O)O)cc1=O
InChIInChI=1S/C11H10O7/c1-2-16-9(13)4-3-7-6-17-10(5-8(7)12)18-11(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+
InChIKeyPVUWZQHBWCGFSL-ONEGZZNKSA-N
MW254.19 g/mol
LogP1.27
Rot. Bonds4

About ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate

ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate (PubChem CID 87669463) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate
PubChem CID87669463
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Nameethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1coc(OC(=O)O)cc1=O
InChIInChI=1S/C11H10O7/c1-2-16-9(13)4-3-7-6-17-10(5-8(7)12)18-11(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+
InChIKeyPVUWZQHBWCGFSL-ONEGZZNKSA-N
XLogP1.27
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate (CID 87669463) is ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1coc(OC(=O)O)cc1=O.
What is the InChIKey of ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate?
The InChIKey is PVUWZQHBWCGFSL-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10O7/c1-2-16-9(13)4-3-7-6-17-10(5-8(7)12)18-11(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+.
What are the key properties of ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate?
ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate has a molecular weight of 254.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate is sourced from PubChem (CID 87669463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).