6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one

C11H14O3 — CID 5358550

IUPAC6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILESC/C=C(\C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+
InChIKeyNRLCQITWKJENAT-FNORWQNLSA-N
MW194.23 g/mol
LogP2.38
Rot. Bonds2

About 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one

6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one (PubChem CID 5358550) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
PubChem CID5358550
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILESC/C=C(\C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+
InChIKeyNRLCQITWKJENAT-FNORWQNLSA-N
XLogP2.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one (CID 5358550) is 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one is C/C=C(\C)c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is NRLCQITWKJENAT-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 5358550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).