6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one

C12H16O3 — CID 54708697

IUPAC6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one
SMILESC/C=C/CCC(C)c1cc(O)cc(=O)o1
InChIInChI=1S/C12H16O3/c1-3-4-5-6-9(2)11-7-10(13)8-12(14)15-11/h3-4,7-9,13H,5-6H2,1-2H3/b4-3+
InChIKeyWBVLGBRZACQPQV-ONEGZZNKSA-N
MW208.26 g/mol
LogP2.81
Rot. Bonds4

About 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one

6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one (PubChem CID 54708697) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one
PubChem CID54708697
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one
SMILESC/C=C/CCC(C)c1cc(O)cc(=O)o1
InChIInChI=1S/C12H16O3/c1-3-4-5-6-9(2)11-7-10(13)8-12(14)15-11/h3-4,7-9,13H,5-6H2,1-2H3/b4-3+
InChIKeyWBVLGBRZACQPQV-ONEGZZNKSA-N
XLogP2.81
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one (CID 54708697) is 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one is C/C=C/CCC(C)c1cc(O)cc(=O)o1.
What is the InChIKey of 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one?
The InChIKey is WBVLGBRZACQPQV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-4-5-6-9(2)11-7-10(13)8-12(14)15-11/h3-4,7-9,13H,5-6H2,1-2H3/b4-3+.
What are the key properties of 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one?
6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54708697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).