2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal

C11H12O4 — CID 85157426

IUPAC2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal
SMILESCC=C(C=O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H12O4/c1-4-8(6-12)11-7(2)15-10(13)5-9(11)14-3/h4-6H,1-3H3
InChIKeyCFTVNLCXUPFJDY-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.56
Rot. Bonds3

About 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal

2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal (PubChem CID 85157426) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal.

Molecular Properties

Compound Name2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal
PubChem CID85157426
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal
SMILESCC=C(C=O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H12O4/c1-4-8(6-12)11-7(2)15-10(13)5-9(11)14-3/h4-6H,1-3H3
InChIKeyCFTVNLCXUPFJDY-UHFFFAOYSA-N
XLogP1.56
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal?
The IUPAC name of 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal (CID 85157426) is 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal.
What is the SMILES notation for 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal?
The canonical SMILES for 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal is CC=C(C=O)c1c(OC)cc(=O)oc1C.
What is the InChIKey of 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal?
The InChIKey is CFTVNLCXUPFJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-4-8(6-12)11-7(2)15-10(13)5-9(11)14-3/h4-6H,1-3H3.
What are the key properties of 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal?
2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal has a molecular weight of 208.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal is sourced from PubChem (CID 85157426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).