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

C10H12O3 — CID 10419772

IUPAC6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one
SMILESC/C(=C\CO)c1ccc(C)c(=O)o1
InChIInChI=1S/C10H12O3/c1-7(5-6-11)9-4-3-8(2)10(12)13-9/h3-5,11H,6H2,1-2H3/b7-5+
InChIKeyVAFOLTKCMXTVQD-FNORWQNLSA-N
MW180.20 g/mol
LogP1.34
Rot. Bonds2

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

6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one (PubChem CID 10419772) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one
PubChem CID10419772
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one
SMILESC/C(=C\CO)c1ccc(C)c(=O)o1
InChIInChI=1S/C10H12O3/c1-7(5-6-11)9-4-3-8(2)10(12)13-9/h3-5,11H,6H2,1-2H3/b7-5+
InChIKeyVAFOLTKCMXTVQD-FNORWQNLSA-N
XLogP1.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one?
The IUPAC name of 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one (CID 10419772) is 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one?
The canonical SMILES for 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one is C/C(=C\CO)c1ccc(C)c(=O)o1.
What is the InChIKey of 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one?
The InChIKey is VAFOLTKCMXTVQD-FNORWQNLSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(5-6-11)9-4-3-8(2)10(12)13-9/h3-5,11H,6H2,1-2H3/b7-5+.
What are the key properties of 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one?
6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-hydroxybut-2-en-2-yl]-3-methylpyran-2-one is sourced from PubChem (CID 10419772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).