6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one

C11H14O4 — CID 139591591

IUPAC6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILESC/C=C(\C)c1cc(OC)c(CO)c(=O)o1
InChIInChI=1S/C11H14O4/c1-4-7(2)9-5-10(14-3)8(6-12)11(13)15-9/h4-5,12H,6H2,1-3H3/b7-4+
InChIKeyWLPQYAGDMJKPTN-QPJJXVBHSA-N
MW210.23 g/mol
LogP1.56
Rot. Bonds3

About 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one

6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 139591591) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID139591591
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILESC/C=C(\C)c1cc(OC)c(CO)c(=O)o1
InChIInChI=1S/C11H14O4/c1-4-7(2)9-5-10(14-3)8(6-12)11(13)15-9/h4-5,12H,6H2,1-3H3/b7-4+
InChIKeyWLPQYAGDMJKPTN-QPJJXVBHSA-N
XLogP1.56
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one (CID 139591591) is 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one is C/C=C(\C)c1cc(OC)c(CO)c(=O)o1.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is WLPQYAGDMJKPTN-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-7(2)9-5-10(14-3)8(6-12)11(13)15-9/h4-5,12H,6H2,1-3H3/b7-4+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 139591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).