bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)

C47H58O6 — CID 158955106

IUPACbis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
SMILESCCc1ccc(CC)cc1.CCc1ccc(CC)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C10H14.3C9H10O2/c2*1-3-9-5-7-10(4-2)8-6-9;3*1-2-4-8(5-3-1)10-6-9-7-11-9/h2*5-8H,3-4H2,1-2H3;3*1-5,9H,6-7H2
InChIKeyJLXDBMLUZCRZTF-UHFFFAOYSA-N
MW718.97 g/mol
LogP10.02
Rot. Bonds13

About bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)

bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane) (PubChem CID 158955106) has the molecular formula C47H58O6 and a molecular weight of 718.97 g/mol. Its IUPAC name is bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane).

Molecular Properties

Compound Namebis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
PubChem CID158955106
Molecular FormulaC47H58O6
Molecular Weight718.97 g/mol
Exact Mass718.42
IUPAC Namebis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
SMILESCCc1ccc(CC)cc1.CCc1ccc(CC)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C10H14.3C9H10O2/c2*1-3-9-5-7-10(4-2)8-6-9;3*1-2-4-8(5-3-1)10-6-9-7-11-9/h2*5-8H,3-4H2,1-2H3;3*1-5,9H,6-7H2
InChIKeyJLXDBMLUZCRZTF-UHFFFAOYSA-N
XLogP10.02
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 161019379
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethene;2-(phenoxymethyl)oxirane
CID 135283522
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-ethyl-5-methyl-1H-imidazole;2-(phenoxymethyl)oxirane
CID 160958615

Frequently Asked Questions

What is the IUPAC name of bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)?
The IUPAC name of bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane) (CID 158955106) is bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane).
What is the SMILES notation for bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)?
The canonical SMILES for bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane) is CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)?
The InChIKey is JLXDBMLUZCRZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.3C9H10O2/c2*1-3-9-5-7-10(4-2)8-6-9;3*1-2-4-8(5-3-1)10-6-9-7-11-9/h2*5-8H,3-4H2,1-2H3;3*1-5,9H,6-7H2.
What are the key properties of bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)?
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane) has a molecular weight of 718.97 g/mol, XLogP of 10.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane) is sourced from PubChem (CID 158955106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).