6-hept-4-enyloxan-2-one

C12H20O2 — CID 78122470

IUPAC6-hept-4-enyloxan-2-one
SMILESCCC=CCCCC1CCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h3-4,11H,2,5-10H2,1H3
InChIKeyBUKJVTCSQFHXMZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds5

About 6-hept-4-enyloxan-2-one

6-hept-4-enyloxan-2-one (PubChem CID 78122470) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-hept-4-enyloxan-2-one.

Molecular Properties

Compound Name6-hept-4-enyloxan-2-one
PubChem CID78122470
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-hept-4-enyloxan-2-one
SMILESCCC=CCCCC1CCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h3-4,11H,2,5-10H2,1H3
InChIKeyBUKJVTCSQFHXMZ-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hept-4-enyloxan-2-one?
The IUPAC name of 6-hept-4-enyloxan-2-one (CID 78122470) is 6-hept-4-enyloxan-2-one.
What is the SMILES notation for 6-hept-4-enyloxan-2-one?
The canonical SMILES for 6-hept-4-enyloxan-2-one is CCC=CCCCC1CCCC(=O)O1.
What is the InChIKey of 6-hept-4-enyloxan-2-one?
The InChIKey is BUKJVTCSQFHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 6-hept-4-enyloxan-2-one?
6-hept-4-enyloxan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-4-enyloxan-2-one is sourced from PubChem (CID 78122470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).