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

C11H18O2 — CID 57133818

IUPAC1-(oxan-4-yl)hex-1-en-3-one
SMILESCCCC(=O)C=CC1CCOCC1
InChIInChI=1S/C11H18O2/c1-2-3-11(12)5-4-10-6-8-13-9-7-10/h4-5,10H,2-3,6-9H2,1H3
InChIKeyZEWSLFJDUVPOJK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds4

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

1-(oxan-4-yl)hex-1-en-3-one (PubChem CID 57133818) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(oxan-4-yl)hex-1-en-3-one.

Molecular Properties

Compound Name1-(oxan-4-yl)hex-1-en-3-one
PubChem CID57133818
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(oxan-4-yl)hex-1-en-3-one
SMILESCCCC(=O)C=CC1CCOCC1
InChIInChI=1S/C11H18O2/c1-2-3-11(12)5-4-10-6-8-13-9-7-10/h4-5,10H,2-3,6-9H2,1H3
InChIKeyZEWSLFJDUVPOJK-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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)hex-1-en-3-one?
The IUPAC name of 1-(oxan-4-yl)hex-1-en-3-one (CID 57133818) is 1-(oxan-4-yl)hex-1-en-3-one.
What is the SMILES notation for 1-(oxan-4-yl)hex-1-en-3-one?
The canonical SMILES for 1-(oxan-4-yl)hex-1-en-3-one is CCCC(=O)C=CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)hex-1-en-3-one?
The InChIKey is ZEWSLFJDUVPOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-11(12)5-4-10-6-8-13-9-7-10/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(oxan-4-yl)hex-1-en-3-one?
1-(oxan-4-yl)hex-1-en-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)hex-1-en-3-one is sourced from PubChem (CID 57133818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).