butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one

C39H90N2O16 — CID 161489989

IUPACbutane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one
SMILESCC(C)=O.CCCC.CCCOC.CCOC.CCOC.CCOC(=O)NC.CCOC(C)=O.CNC(C)=O.COC.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/C4H9NO2.C4H8O2.C4H10O.C4H10.C3H7NO.3C3H6O2.2C3H8O.C3H6O.C2H6O/c1-3-7-4(6)5-2;1-3-6-4(2)5;1-3-4-5-2;1-3-4-2;1-3(5)4-2;3*1-3(4)5-2;2*1-3-4-2;1-3(2)4;1-3-2/h3H2,1-2H3,(H,5,6);3H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;1-2H3,(H,4,5);3*1-2H3;2*3H2,1-2H3;1-2H3;1-2H3
InChIKeyWFMAFOHUJUSISW-UHFFFAOYSA-N
MW843.15 g/mol
LogP6.23
Rot. Bonds7

About butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one

butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one (PubChem CID 161489989) has the molecular formula C39H90N2O16 and a molecular weight of 843.15 g/mol. Its IUPAC name is butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one.

Molecular Properties

Compound Namebutane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one
PubChem CID161489989
Molecular FormulaC39H90N2O16
Molecular Weight843.15 g/mol
Exact Mass842.63
IUPAC Namebutane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one
SMILESCC(C)=O.CCCC.CCCOC.CCOC.CCOC.CCOC(=O)NC.CCOC(C)=O.CNC(C)=O.COC.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/C4H9NO2.C4H8O2.C4H10O.C4H10.C3H7NO.3C3H6O2.2C3H8O.C3H6O.C2H6O/c1-3-7-4(6)5-2;1-3-6-4(2)5;1-3-4-5-2;1-3-4-2;1-3(5)4-2;3*1-3(4)5-2;2*1-3-4-2;1-3(2)4;1-3-2/h3H2,1-2H3,(H,5,6);3H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;1-2H3,(H,4,5);3*1-2H3;2*3H2,1-2H3;1-2H3;1-2H3
InChIKeyWFMAFOHUJUSISW-UHFFFAOYSA-N
XLogP6.23
TPSA226.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.15
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxyethane;ethyl acetate
CID 87198031
butane;dimethylphosphinic acid;methane;methoxyethane;methoxymethane;N-methylacetamide;N-methylethanamine;propan-2-one
CID 161294078
ethyl acetate;methoxyethane;propane
CID 159041410
ethyl N-methylcarbamate;formaldehyde
CID 160650405
ethane;propyl N-methylcarbamate
CID 142560404
acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate
CID 173461682
1-methoxypropane;methyl propyl carbonate
CID 159112216
ethyl acetate;methanol;1-propoxypropane
CID 175234331
methoxyethane;2-methoxyethyl acetate;1-methoxypropane;methyl 2-acetyloxyacetate;methyl N-[(methoxycarbonylamino)methyl]carbamate
CID 167614936
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one?
The IUPAC name of butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one (CID 161489989) is butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one.
What is the SMILES notation for butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one?
The canonical SMILES for butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one is CC(C)=O.CCCC.CCCOC.CCOC.CCOC.CCOC(=O)NC.CCOC(C)=O.CNC(C)=O.COC.COC(C)=O.COC(C)=O.COC(C)=O.
What is the InChIKey of butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one?
The InChIKey is WFMAFOHUJUSISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C4H8O2.C4H10O.C4H10.C3H7NO.3C3H6O2.2C3H8O.C3H6O.C2H6O/c1-3-7-4(6)5-2;1-3-6-4(2)5;1-3-4-5-2;1-3-4-2;1-3(5)4-2;3*1-3(4)5-2;2*1-3-4-2;1-3(2)4;1-3-2/h3H2,1-2H3,(H,5,6);3H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;1-2H3,(H,4,5);3*1-2H3;2*3H2,1-2H3;1-2H3;1-2H3.
What are the key properties of butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one?
butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one has a molecular weight of 843.15 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethyl acetate;ethyl N-methylcarbamate;methoxyethane;methoxymethane;1-methoxypropane;N-methylacetamide;methyl acetate;propan-2-one is sourced from PubChem (CID 161489989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).