1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone

C18H24O5 — CID 121005777

IUPAC1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OC2CCCCO2)c(OC2CCCCO2)c1
InChIInChI=1S/C18H24O5/c1-13(19)14-8-9-15(22-17-6-2-4-10-20-17)16(12-14)23-18-7-3-5-11-21-18/h8-9,12,17-18H,2-7,10-11H2,1H3
InChIKeyJXWRBHGEFQSZGS-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.70
Rot. Bonds5

About 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone

1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone (PubChem CID 121005777) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
PubChem CID121005777
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OC2CCCCO2)c(OC2CCCCO2)c1
InChIInChI=1S/C18H24O5/c1-13(19)14-8-9-15(22-17-6-2-4-10-20-17)16(12-14)23-18-7-3-5-11-21-18/h8-9,12,17-18H,2-7,10-11H2,1H3
InChIKeyJXWRBHGEFQSZGS-UHFFFAOYSA-N
XLogP3.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone?
The IUPAC name of 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone (CID 121005777) is 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone is CC(=O)c1ccc(OC2CCCCO2)c(OC2CCCCO2)c1.
What is the InChIKey of 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone?
The InChIKey is JXWRBHGEFQSZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-13(19)14-8-9-15(22-17-6-2-4-10-20-17)16(12-14)23-18-7-3-5-11-21-18/h8-9,12,17-18H,2-7,10-11H2,1H3.
What are the key properties of 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone?
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone is sourced from PubChem (CID 121005777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).