ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane

C57H72O6 — CID 161019379

IUPACethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
SMILESCC.CC.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(-c2ccc(CC)cc2)cc1.c1cc(OCC2CO2)cc(OCC2CO2)c1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C16H18.C12H14O4.C9H10O2.2C2H6/c2*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2*5-12H,3-4H2,1-2H3;1-4,11-12H,5-8H2;1-5,9H,6-7H2;2*1-2H3
InChIKeyTYDVZYQLEAIVSF-UHFFFAOYSA-N
MW853.20 g/mol
LogP13.72
Rot. Bonds15

About ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane

ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane (PubChem CID 161019379) has the molecular formula C57H72O6 and a molecular weight of 853.20 g/mol. Its IUPAC name is ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Nameethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
PubChem CID161019379
Molecular FormulaC57H72O6
Molecular Weight853.20 g/mol
Exact Mass852.53
IUPAC Nameethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
SMILESCC.CC.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(-c2ccc(CC)cc2)cc1.c1cc(OCC2CO2)cc(OCC2CO2)c1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C16H18.C12H14O4.C9H10O2.2C2H6/c2*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2*5-12H,3-4H2,1-2H3;1-4,11-12H,5-8H2;1-5,9H,6-7H2;2*1-2H3
InChIKeyTYDVZYQLEAIVSF-UHFFFAOYSA-N
XLogP13.72
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.20
LogP ≤ 513.72
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
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
ethene;2-(phenoxymethyl)oxirane
CID 135283522
1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
CID 160560023

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane?
The IUPAC name of ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane (CID 161019379) is ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane.
What is the SMILES notation for ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane?
The canonical SMILES for ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane is CC.CC.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(-c2ccc(CC)cc2)cc1.c1cc(OCC2CO2)cc(OCC2CO2)c1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane?
The InChIKey is TYDVZYQLEAIVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18.C12H14O4.C9H10O2.2C2H6/c2*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2*5-12H,3-4H2,1-2H3;1-4,11-12H,5-8H2;1-5,9H,6-7H2;2*1-2H3.
What are the key properties of ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane?
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane has a molecular weight of 853.20 g/mol, XLogP of 13.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 161019379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).