1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene

C15H23IO4 — CID 24741912

IUPAC1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene
SMILESCCOCOc1c(C)c(C)c(OCOCC)c(I)c1C
InChIInChI=1S/C15H23IO4/c1-6-17-8-19-14-10(3)11(4)15(13(16)12(14)5)20-9-18-7-2/h6-9H2,1-5H3
InChIKeyUECVERBHKPPSPY-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.96
Rot. Bonds8

About 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene

1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene (PubChem CID 24741912) has the molecular formula C15H23IO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene.

Molecular Properties

Compound Name1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene
PubChem CID24741912
Molecular FormulaC15H23IO4
Molecular Weight394.25 g/mol
Exact Mass394.06
IUPAC Name1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene
SMILESCCOCOc1c(C)c(C)c(OCOCC)c(I)c1C
InChIInChI=1S/C15H23IO4/c1-6-17-8-19-14-10(3)11(4)15(13(16)12(14)5)20-9-18-7-2/h6-9H2,1-5H3
InChIKeyUECVERBHKPPSPY-UHFFFAOYSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene?
The IUPAC name of 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene (CID 24741912) is 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene.
What is the SMILES notation for 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene?
The canonical SMILES for 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene is CCOCOc1c(C)c(C)c(OCOCC)c(I)c1C.
What is the InChIKey of 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene?
The InChIKey is UECVERBHKPPSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO4/c1-6-17-8-19-14-10(3)11(4)15(13(16)12(14)5)20-9-18-7-2/h6-9H2,1-5H3.
What are the key properties of 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene?
1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene has a molecular weight of 394.25 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethoxymethoxy)-2-iodo-3,5,6-trimethylbenzene is sourced from PubChem (CID 24741912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).