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

C40H58O3 — CID 157404287

IUPACanisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
SMILESCC.CC.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.COc1ccccc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C10H14.C9H10O2.C7H8O.2C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-2-4-8(5-3-1)10-6-9-7-11-9;1-8-7-5-3-2-4-6-7;2*1-2/h2*5-8H,3-4H2,1-2H3;1-5,9H,6-7H2;2-6H,1H3;2*1-2H3
InChIKeyBNNPRZZMARFCRJ-UHFFFAOYSA-N
MW586.90 g/mol
LogP10.83
Rot. Bonds8

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

anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane (PubChem CID 157404287) has the molecular formula C40H58O3 and a molecular weight of 586.90 g/mol. Its IUPAC name is anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Nameanisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
PubChem CID157404287
Molecular FormulaC40H58O3
Molecular Weight586.90 g/mol
Exact Mass586.44
IUPAC Nameanisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
SMILESCC.CC.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.COc1ccccc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C10H14.C9H10O2.C7H8O.2C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-2-4-8(5-3-1)10-6-9-7-11-9;1-8-7-5-3-2-4-6-7;2*1-2/h2*5-8H,3-4H2,1-2H3;1-5,9H,6-7H2;2-6H,1H3;2*1-2H3
InChIKeyBNNPRZZMARFCRJ-UHFFFAOYSA-N
XLogP10.83
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
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
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethene;2-(phenoxymethyl)oxirane
CID 135283522
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)
CID 158268997
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
CID 158628224

Frequently Asked Questions

What is the IUPAC name of anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane?
The IUPAC name of anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane (CID 157404287) is anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane.
What is the SMILES notation for anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane?
The canonical SMILES for anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane is CC.CC.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.COc1ccccc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane?
The InChIKey is BNNPRZZMARFCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C9H10O2.C7H8O.2C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-2-4-8(5-3-1)10-6-9-7-11-9;1-8-7-5-3-2-4-6-7;2*1-2/h2*5-8H,3-4H2,1-2H3;1-5,9H,6-7H2;2-6H,1H3;2*1-2H3.
What are the key properties of anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane?
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane has a molecular weight of 586.90 g/mol, XLogP of 10.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 157404287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).