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

C10H12O3 — CID 54689128

IUPAC6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILESC/C=C(\C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H12O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h4-5,11H,1-3H3/b6-4+
InChIKeyOBAWNXJOHPSFMJ-GQCTYLIASA-N
MW180.20 g/mol
LogP2.08
Rot. Bonds1

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

6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one (PubChem CID 54689128) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one
PubChem CID54689128
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILESC/C=C(\C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H12O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h4-5,11H,1-3H3/b6-4+
InChIKeyOBAWNXJOHPSFMJ-GQCTYLIASA-N
XLogP2.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
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-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one (CID 54689128) is 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one is C/C=C(\C)c1cc(O)c(C)c(=O)o1.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one?
The InChIKey is OBAWNXJOHPSFMJ-GQCTYLIASA-N. The full InChI is InChI=1S/C10H12O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h4-5,11H,1-3H3/b6-4+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one?
6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one has a molecular weight of 180.20 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 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-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 54689128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).