5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one

C11H14O4 — CID 155978918

IUPAC5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCC/C=C/c1c(OC)cc(=O)oc1CO
InChIInChI=1S/C11H14O4/c1-3-4-5-8-9(14-2)6-11(13)15-10(8)7-12/h4-6,12H,3,7H2,1-2H3/b5-4+
InChIKeyGWHBKLNLTHGSNK-SNAWJCMRSA-N
MW210.23 g/mol
LogP1.56
Rot. Bonds4

About 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one

5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 155978918) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID155978918
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCC/C=C/c1c(OC)cc(=O)oc1CO
InChIInChI=1S/C11H14O4/c1-3-4-5-8-9(14-2)6-11(13)15-10(8)7-12/h4-6,12H,3,7H2,1-2H3/b5-4+
InChIKeyGWHBKLNLTHGSNK-SNAWJCMRSA-N
XLogP1.56
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one (CID 155978918) is 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one is CC/C=C/c1c(OC)cc(=O)oc1CO.
What is the InChIKey of 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is GWHBKLNLTHGSNK-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-5-8-9(14-2)6-11(13)15-10(8)7-12/h4-6,12H,3,7H2,1-2H3/b5-4+.
What are the key properties of 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-6-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 155978918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).