2-[3,4-bis(methoxymethoxy)phenyl]oxirane

C12H16O5 — CID 13466105

IUPAC2-[3,4-bis(methoxymethoxy)phenyl]oxirane
SMILESCOCOc1ccc(C2CO2)cc1OCOC
InChIInChI=1S/C12H16O5/c1-13-7-16-10-4-3-9(12-6-15-12)5-11(10)17-8-14-2/h3-5,12H,6-8H2,1-2H3
InChIKeyCMXHRFUWCMDMFF-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.72
Rot. Bonds7

About 2-[3,4-bis(methoxymethoxy)phenyl]oxirane

2-[3,4-bis(methoxymethoxy)phenyl]oxirane (PubChem CID 13466105) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[3,4-bis(methoxymethoxy)phenyl]oxirane.

Molecular Properties

Compound Name2-[3,4-bis(methoxymethoxy)phenyl]oxirane
PubChem CID13466105
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-[3,4-bis(methoxymethoxy)phenyl]oxirane
SMILESCOCOc1ccc(C2CO2)cc1OCOC
InChIInChI=1S/C12H16O5/c1-13-7-16-10-4-3-9(12-6-15-12)5-11(10)17-8-14-2/h3-5,12H,6-8H2,1-2H3
InChIKeyCMXHRFUWCMDMFF-UHFFFAOYSA-N
XLogP1.72
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(methoxymethoxy)phenyl]oxirane?
The IUPAC name of 2-[3,4-bis(methoxymethoxy)phenyl]oxirane (CID 13466105) is 2-[3,4-bis(methoxymethoxy)phenyl]oxirane.
What is the SMILES notation for 2-[3,4-bis(methoxymethoxy)phenyl]oxirane?
The canonical SMILES for 2-[3,4-bis(methoxymethoxy)phenyl]oxirane is COCOc1ccc(C2CO2)cc1OCOC.
What is the InChIKey of 2-[3,4-bis(methoxymethoxy)phenyl]oxirane?
The InChIKey is CMXHRFUWCMDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-13-7-16-10-4-3-9(12-6-15-12)5-11(10)17-8-14-2/h3-5,12H,6-8H2,1-2H3.
What are the key properties of 2-[3,4-bis(methoxymethoxy)phenyl]oxirane?
2-[3,4-bis(methoxymethoxy)phenyl]oxirane has a molecular weight of 240.25 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(methoxymethoxy)phenyl]oxirane is sourced from PubChem (CID 13466105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).