6-[(E)-hept-1-enyl]pyran-2-one

C12H16O2 — CID 71697533

IUPAC6-[(E)-hept-1-enyl]pyran-2-one
SMILESCCCCC/C=C/c1cccc(=O)o1
InChIInChI=1S/C12H16O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-10H,2-5H2,1H3/b8-6+
InChIKeyQWKPOUXRDIJRMG-SOFGYWHQSA-N
MW192.26 g/mol
LogP3.23
Rot. Bonds5

About 6-[(E)-hept-1-enyl]pyran-2-one

6-[(E)-hept-1-enyl]pyran-2-one (PubChem CID 71697533) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6-[(E)-hept-1-enyl]pyran-2-one.

Molecular Properties

Compound Name6-[(E)-hept-1-enyl]pyran-2-one
PubChem CID71697533
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6-[(E)-hept-1-enyl]pyran-2-one
SMILESCCCCC/C=C/c1cccc(=O)o1
InChIInChI=1S/C12H16O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-10H,2-5H2,1H3/b8-6+
InChIKeyQWKPOUXRDIJRMG-SOFGYWHQSA-N
XLogP3.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hept-1-enyl]pyran-2-one?
The IUPAC name of 6-[(E)-hept-1-enyl]pyran-2-one (CID 71697533) is 6-[(E)-hept-1-enyl]pyran-2-one.
What is the SMILES notation for 6-[(E)-hept-1-enyl]pyran-2-one?
The canonical SMILES for 6-[(E)-hept-1-enyl]pyran-2-one is CCCCC/C=C/c1cccc(=O)o1.
What is the InChIKey of 6-[(E)-hept-1-enyl]pyran-2-one?
The InChIKey is QWKPOUXRDIJRMG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-10H,2-5H2,1H3/b8-6+.
What are the key properties of 6-[(E)-hept-1-enyl]pyran-2-one?
6-[(E)-hept-1-enyl]pyran-2-one has a molecular weight of 192.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hept-1-enyl]pyran-2-one is sourced from PubChem (CID 71697533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).