1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone

C16H20O4 — CID 12566051

IUPAC1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
SMILESC=CCOc1ccc(OC2CCCCO2)cc1C(C)=O
InChIInChI=1S/C16H20O4/c1-3-9-18-15-8-7-13(11-14(15)12(2)17)20-16-6-4-5-10-19-16/h3,7-8,11,16H,1,4-6,9-10H2,2H3
InChIKeyXRQWOPOLEZNPIN-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.36
Rot. Bonds6

About 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone

1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone (PubChem CID 12566051) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
PubChem CID12566051
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
SMILESC=CCOc1ccc(OC2CCCCO2)cc1C(C)=O
InChIInChI=1S/C16H20O4/c1-3-9-18-15-8-7-13(11-14(15)12(2)17)20-16-6-4-5-10-19-16/h3,7-8,11,16H,1,4-6,9-10H2,2H3
InChIKeyXRQWOPOLEZNPIN-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone?
The IUPAC name of 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone (CID 12566051) is 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone?
The canonical SMILES for 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone is C=CCOc1ccc(OC2CCCCO2)cc1C(C)=O.
What is the InChIKey of 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone?
The InChIKey is XRQWOPOLEZNPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-9-18-15-8-7-13(11-14(15)12(2)17)20-16-6-4-5-10-19-16/h3,7-8,11,16H,1,4-6,9-10H2,2H3.
What are the key properties of 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone?
1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone has a molecular weight of 276.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone is sourced from PubChem (CID 12566051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).