benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane

C40H84N2O8 — CID 158936862

IUPACbenzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane
SMILESCC.CC.CC.CC.CC.CC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.COCC(=O)O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.C3H6O3.C3H8O.6C2H6/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;1-6-2-3(4)5;1-3-4-2;6*1-2/h2*1-6H;2*4H2,1-3H3;2H2,1H3,(H,4,5);3H2,1-2H3;6*1-2H3
InChIKeyJJTJHJMWHQNZNJ-UHFFFAOYSA-N
MW721.12 g/mol
LogP11.31
Rot. Bonds5

About benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane

benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane (PubChem CID 158936862) has the molecular formula C40H84N2O8 and a molecular weight of 721.12 g/mol. Its IUPAC name is benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane.

Molecular Properties

Compound Namebenzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane
PubChem CID158936862
Molecular FormulaC40H84N2O8
Molecular Weight721.12 g/mol
Exact Mass720.62
IUPAC Namebenzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane
SMILESCC.CC.CC.CC.CC.CC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.COCC(=O)O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.C3H6O3.C3H8O.6C2H6/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;1-6-2-3(4)5;1-3-4-2;6*1-2/h2*1-6H;2*4H2,1-3H3;2H2,1H3,(H,4,5);3H2,1-2H3;6*1-2H3
InChIKeyJJTJHJMWHQNZNJ-UHFFFAOYSA-N
XLogP11.31
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.12
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane?
The IUPAC name of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane (CID 158936862) is benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane.
What is the SMILES notation for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane?
The canonical SMILES for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane is CC.CC.CC.CC.CC.CC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.COCC(=O)O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane?
The InChIKey is JJTJHJMWHQNZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H11NO2.C3H6O3.C3H8O.6C2H6/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;1-6-2-3(4)5;1-3-4-2;6*1-2/h2*1-6H;2*4H2,1-3H3;2H2,1H3,(H,4,5);3H2,1-2H3;6*1-2H3.
What are the key properties of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane?
benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane has a molecular weight of 721.12 g/mol, XLogP of 11.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);2-methoxyacetic acid;methoxyethane is sourced from PubChem (CID 158936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).