6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one

C11H14O5 — CID 51039177

IUPAC6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
SMILESC/C=C(\CO)c1oc(=O)cc(OC)c1CO
InChIInChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3+
InChIKeyDGBMMVBFYMZWHX-XVNBXDOJSA-N
MW226.23 g/mol
LogP0.54
Rot. Bonds4

About 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one

6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 51039177) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID51039177
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
SMILESC/C=C(\CO)c1oc(=O)cc(OC)c1CO
InChIInChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3+
InChIKeyDGBMMVBFYMZWHX-XVNBXDOJSA-N
XLogP0.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one (CID 51039177) is 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one is C/C=C(\CO)c1oc(=O)cc(OC)c1CO.
What is the InChIKey of 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is DGBMMVBFYMZWHX-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3+.
What are the key properties of 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one?
6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 226.23 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 51039177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).