3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one

C12H16O3 — CID 162814566

IUPAC3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one
SMILESCCC=C(C)c1ccc(C(C)O)c(=O)o1
InChIInChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3
InChIKeyVSEOEXSPCMUHTQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.51
Rot. Bonds3

About 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one

3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one (PubChem CID 162814566) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one
PubChem CID162814566
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one
SMILESCCC=C(C)c1ccc(C(C)O)c(=O)o1
InChIInChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3
InChIKeyVSEOEXSPCMUHTQ-UHFFFAOYSA-N
XLogP2.51
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one?
The IUPAC name of 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one (CID 162814566) is 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one?
The canonical SMILES for 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one is CCC=C(C)c1ccc(C(C)O)c(=O)o1.
What is the InChIKey of 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one?
The InChIKey is VSEOEXSPCMUHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3.
What are the key properties of 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one?
3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one is sourced from PubChem (CID 162814566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).