1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)

C39H50O4 — CID 158268997

IUPAC1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)
SMILESC.C.C.CCc1ccc(CC)cc1.c1ccc2c(OCC3CO3)cccc2c1.c1ccc2c(OCC3CO3)cccc2c1
InChIInChI=1S/2C13H12O2.C10H14.3CH4/c2*1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11;1-3-9-5-7-10(4-2)8-6-9;;;/h2*1-7,11H,8-9H2;5-8H,3-4H2,1-2H3;3*1H4
InChIKeyGIULEQDQWDZNMB-UHFFFAOYSA-N
MW582.83 g/mol
LogP9.95
Rot. Bonds8

About 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)

1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane) (PubChem CID 158268997) has the molecular formula C39H50O4 and a molecular weight of 582.83 g/mol. Its IUPAC name is 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane).

Molecular Properties

Compound Name1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)
PubChem CID158268997
Molecular FormulaC39H50O4
Molecular Weight582.83 g/mol
Exact Mass582.37
IUPAC Name1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)
SMILESC.C.C.CCc1ccc(CC)cc1.c1ccc2c(OCC3CO3)cccc2c1.c1ccc2c(OCC3CO3)cccc2c1
InChIInChI=1S/2C13H12O2.C10H14.3CH4/c2*1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11;1-3-9-5-7-10(4-2)8-6-9;;;/h2*1-7,11H,8-9H2;5-8H,3-4H2,1-2H3;3*1H4
InChIKeyGIULEQDQWDZNMB-UHFFFAOYSA-N
XLogP9.95
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane
CID 158467140
1,4-diethylbenzene;methane;bis(1-(2-methoxyethoxy)naphthalene)
CID 162153615
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287
2-[[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 86159181
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
(2S)-2-[[3-[[(2R)-oxiran-2-yl]methoxy]naphthalen-1-yl]oxymethyl]oxirane
CID 89326132
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927

Frequently Asked Questions

What is the IUPAC name of 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)?
The IUPAC name of 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane) (CID 158268997) is 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane).
What is the SMILES notation for 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)?
The canonical SMILES for 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane) is C.C.C.CCc1ccc(CC)cc1.c1ccc2c(OCC3CO3)cccc2c1.c1ccc2c(OCC3CO3)cccc2c1.
What is the InChIKey of 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)?
The InChIKey is GIULEQDQWDZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12O2.C10H14.3CH4/c2*1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11;1-3-9-5-7-10(4-2)8-6-9;;;/h2*1-7,11H,8-9H2;5-8H,3-4H2,1-2H3;3*1H4.
What are the key properties of 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)?
1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane) has a molecular weight of 582.83 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane) is sourced from PubChem (CID 158268997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).