3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one

C12H16O3 — CID 53346060

IUPAC3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one
SMILESCCc1ccc(/C(C)=C/[C@H](C)O)oc1=O
InChIInChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3/b8-7+/t9-/m0/s1
InChIKeyGCFLNLMFXNZUSH-FLOXNTQESA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds3

About 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one

3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one (PubChem CID 53346060) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one
PubChem CID53346060
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one
SMILESCCc1ccc(/C(C)=C/[C@H](C)O)oc1=O
InChIInChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3/b8-7+/t9-/m0/s1
InChIKeyGCFLNLMFXNZUSH-FLOXNTQESA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one?
The IUPAC name of 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one (CID 53346060) is 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one.
What is the SMILES notation for 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one?
The canonical SMILES for 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one is CCc1ccc(/C(C)=C/[C@H](C)O)oc1=O.
What is the InChIKey of 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one?
The InChIKey is GCFLNLMFXNZUSH-FLOXNTQESA-N. The full InChI is InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3/b8-7+/t9-/m0/s1.
What are the key properties of 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one?
3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one is sourced from PubChem (CID 53346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).