acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane

C50H124BrClF4IN3O9 — CID 158743600

IUPACacetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane
SMILESC.CBr.CC.CC(=O)O.CC(C)(C)C.CC(C)C.CC(F)(F)F.CC(N)=O.CC1CC1.CC=O.CCC.CCCC.CCCCC.CCN(C)C.CCO.CCl.CF.CI.COC(C)=O.C[N+](=O)[O-]
InChIInChI=1S/2C5H12.C4H11N.C4H8.2C4H10.C3H6O2.C3H8.C2H3F3.C2H5NO.C2H4O2.C2H6O.C2H4O.C2H6.CH3Br.CH3Cl.CH3F.CH3I.CH3NO2.CH4/c1-5(2,3)4;1-3-5-4-2;1-4-5(2)3;1-4-2-3-4;1-4(2)3;1-3-4-2;1-3(4)5-2;1-3-2;1-2(3,4)5;2*1-2(3)4;2*1-2-3;5*1-2;1-2(3)4;/h1-4H3;3-5H2,1-2H3;4H2,1-3H3;4H,2-3H2,1H3;4H,1-3H3;3-4H2,1-2H3;1-2H3;3H2,1-2H3;1H3;1H3,(H2,3,4);1H3,(H,3,4);3H,2H2,1H3;2H,1H3;1-2H3;4*1H3;1H3;1H4
InChIKeyNWZWWTNRRKBNOU-UHFFFAOYSA-N
MW1229.81 g/mol
LogP17.71
Rot. Bonds4

About acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane

acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane (PubChem CID 158743600) has the molecular formula C50H124BrClF4IN3O9 and a molecular weight of 1229.81 g/mol. Its IUPAC name is acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameacetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane
PubChem CID158743600
Molecular FormulaC50H124BrClF4IN3O9
Molecular Weight1229.81 g/mol
Exact Mass1227.72
IUPAC Nameacetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane
SMILESC.CBr.CC.CC(=O)O.CC(C)(C)C.CC(C)C.CC(F)(F)F.CC(N)=O.CC1CC1.CC=O.CCC.CCCC.CCCCC.CCN(C)C.CCO.CCl.CF.CI.COC(C)=O.C[N+](=O)[O-]
InChIInChI=1S/2C5H12.C4H11N.C4H8.2C4H10.C3H6O2.C3H8.C2H3F3.C2H5NO.C2H4O2.C2H6O.C2H4O.C2H6.CH3Br.CH3Cl.CH3F.CH3I.CH3NO2.CH4/c1-5(2,3)4;1-3-5-4-2;1-4-5(2)3;1-4-2-3-4;1-4(2)3;1-3-4-2;1-3(4)5-2;1-3-2;1-2(3,4)5;2*1-2(3)4;2*1-2-3;5*1-2;1-2(3)4;/h1-4H3;3-5H2,1-2H3;4H2,1-3H3;4H,2-3H2,1H3;4H,1-3H3;3-4H2,1-2H3;1-2H3;3H2,1-2H3;1H3;1H3,(H2,3,4);1H3,(H,3,4);3H,2H2,1H3;2H,1H3;1-2H3;4*1H3;1H3;1H4
InChIKeyNWZWWTNRRKBNOU-UHFFFAOYSA-N
XLogP17.71
TPSA190.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.81
LogP ≤ 517.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane with MolForge

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Related Compounds

CID 160794059
CID 160794059
acetaldehyde;methane;methyl acetate
CID 157361598
methoxymethane;methylcyclopropane;propane;propan-2-one
CID 158263455
2-[ethyl-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 55123852
ethanol;methyl acetate;propan-2-ol;hydrate
CID 174971510
ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
CID 102294097
acetic acid;butyl acetate;ethanol
CID 158061279
acetaldehyde;acetic acid;ethyl acetate
CID 158728597
2-methyl-2-(methylamino)-4-[methyl-(4-methylcyclohexyl)amino]pentanamide
CID 64709356
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
bis(tert-butyl acetate);methanamine;methane;nitromethane
CID 160786443
N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 118626568

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane?
The IUPAC name of acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane (CID 158743600) is acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane.
What is the SMILES notation for acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane?
The canonical SMILES for acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane is C.CBr.CC.CC(=O)O.CC(C)(C)C.CC(C)C.CC(F)(F)F.CC(N)=O.CC1CC1.CC=O.CCC.CCCC.CCCCC.CCN(C)C.CCO.CCl.CF.CI.COC(C)=O.C[N+](=O)[O-].
What is the InChIKey of acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane?
The InChIKey is NWZWWTNRRKBNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12.C4H11N.C4H8.2C4H10.C3H6O2.C3H8.C2H3F3.C2H5NO.C2H4O2.C2H6O.C2H4O.C2H6.CH3Br.CH3Cl.CH3F.CH3I.CH3NO2.CH4/c1-5(2,3)4;1-3-5-4-2;1-4-5(2)3;1-4-2-3-4;1-4(2)3;1-3-4-2;1-3(4)5-2;1-3-2;1-2(3,4)5;2*1-2(3)4;2*1-2-3;5*1-2;1-2(3)4;/h1-4H3;3-5H2,1-2H3;4H2,1-3H3;4H,2-3H2,1H3;4H,1-3H3;3-4H2,1-2H3;1-2H3;3H2,1-2H3;1H3;1H3,(H2,3,4);1H3,(H,3,4);3H,2H2,1H3;2H,1H3;1-2H3;4*1H3;1H3;1H4.
What are the key properties of acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane?
acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane has a molecular weight of 1229.81 g/mol, XLogP of 17.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane is sourced from PubChem (CID 158743600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).