1-(oxan-4-yl)hept-1-en-3-one

C12H20O2 — CID 57278036

IUPAC1-(oxan-4-yl)hept-1-en-3-one
SMILESCCCCC(=O)C=CC1CCOCC1
InChIInChI=1S/C12H20O2/c1-2-3-4-12(13)6-5-11-7-9-14-10-8-11/h5-6,11H,2-4,7-10H2,1H3
InChIKeyUOXOYHRJSMBRJZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds5

About 1-(oxan-4-yl)hept-1-en-3-one

1-(oxan-4-yl)hept-1-en-3-one (PubChem CID 57278036) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(oxan-4-yl)hept-1-en-3-one.

Molecular Properties

Compound Name1-(oxan-4-yl)hept-1-en-3-one
PubChem CID57278036
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(oxan-4-yl)hept-1-en-3-one
SMILESCCCCC(=O)C=CC1CCOCC1
InChIInChI=1S/C12H20O2/c1-2-3-4-12(13)6-5-11-7-9-14-10-8-11/h5-6,11H,2-4,7-10H2,1H3
InChIKeyUOXOYHRJSMBRJZ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)hept-1-en-3-one?
The IUPAC name of 1-(oxan-4-yl)hept-1-en-3-one (CID 57278036) is 1-(oxan-4-yl)hept-1-en-3-one.
What is the SMILES notation for 1-(oxan-4-yl)hept-1-en-3-one?
The canonical SMILES for 1-(oxan-4-yl)hept-1-en-3-one is CCCCC(=O)C=CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)hept-1-en-3-one?
The InChIKey is UOXOYHRJSMBRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-12(13)6-5-11-7-9-14-10-8-11/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-(oxan-4-yl)hept-1-en-3-one?
1-(oxan-4-yl)hept-1-en-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)hept-1-en-3-one is sourced from PubChem (CID 57278036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).