[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate

C16H20O4 — CID 121451895

IUPAC[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=CCOC2CCOCC2)cc1
InChIInChI=1S/C16H20O4/c1-13(17)20-16-6-4-14(5-7-16)3-2-10-19-15-8-11-18-12-9-15/h2-7,15H,8-12H2,1H3
InChIKeyQUILDUHUNFWXND-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.82
Rot. Bonds5

About [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate

[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate (PubChem CID 121451895) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate
PubChem CID121451895
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=CCOC2CCOCC2)cc1
InChIInChI=1S/C16H20O4/c1-13(17)20-16-6-4-14(5-7-16)3-2-10-19-15-8-11-18-12-9-15/h2-7,15H,8-12H2,1H3
InChIKeyQUILDUHUNFWXND-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate (CID 121451895) is [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(C=CCOC2CCOCC2)cc1.
What is the InChIKey of [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate?
The InChIKey is QUILDUHUNFWXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-13(17)20-16-6-4-14(5-7-16)3-2-10-19-15-8-11-18-12-9-15/h2-7,15H,8-12H2,1H3.
What are the key properties of [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate?
[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate has a molecular weight of 276.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 121451895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).