benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane

C30H55NO3 — CID 158384532

IUPACbenzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane
SMILESC.C.CCC.CCC.CCC(C)=O.CCNC(=O)CC(C)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H11NO2.2C6H6.C4H8O.2C3H8.2CH4/c1-3-7-6(9)4-5(2)8;2*1-2-4-6-5-3-1;1-3-4(2)5;2*1-3-2;;/h3-4H2,1-2H3,(H,7,9);2*1-6H;3H2,1-2H3;2*3H2,1-2H3;2*1H4
InChIKeyGWFAIKXYZBZYKX-UHFFFAOYSA-N
MW477.77 g/mol
LogP8.56
Rot. Bonds4

About benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane

benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane (PubChem CID 158384532) has the molecular formula C30H55NO3 and a molecular weight of 477.77 g/mol. Its IUPAC name is benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane.

Molecular Properties

Compound Namebenzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane
PubChem CID158384532
Molecular FormulaC30H55NO3
Molecular Weight477.77 g/mol
Exact Mass477.42
IUPAC Namebenzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane
SMILESC.C.CCC.CCC.CCC(C)=O.CCNC(=O)CC(C)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H11NO2.2C6H6.C4H8O.2C3H8.2CH4/c1-3-7-6(9)4-5(2)8;2*1-2-4-6-5-3-1;1-3-4(2)5;2*1-3-2;;/h3-4H2,1-2H3,(H,7,9);2*1-6H;3H2,1-2H3;2*3H2,1-2H3;2*1H4
InChIKeyGWFAIKXYZBZYKX-UHFFFAOYSA-N
XLogP8.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-(difenylfosfinyl)pentanamid
CID 169437460
N-(3,3-diphenylprop-2-enyl)-3-oxobutanamide
CID 135072261
N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide
CID 2752546
N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
CID 2752547
N-(3-triphenylstannylpropyl)acetamide
CID 313428
N-(2-diphenylphosphanylethyl)propanamide
CID 57195628
benzene;methanol;N-(3-oxobutan-2-yl)propanamide
CID 90765052
benzene;N-ethylpropanamide;propane
CID 90906945
benzene;N-ethylpropanamide
CID 91081767
benzene;N-ethyl-3-oxobutanamide
CID 91322470
benzene;bis(N-methylacetamide);propane
CID 91325802
AcGlyCH2PPh2
CID 131725233

Frequently Asked Questions

What is the IUPAC name of benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane?
The IUPAC name of benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane (CID 158384532) is benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane.
What is the SMILES notation for benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane?
The canonical SMILES for benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane is C.C.CCC.CCC.CCC(C)=O.CCNC(=O)CC(C)=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane?
The InChIKey is GWFAIKXYZBZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.2C6H6.C4H8O.2C3H8.2CH4/c1-3-7-6(9)4-5(2)8;2*1-2-4-6-5-3-1;1-3-4(2)5;2*1-3-2;;/h3-4H2,1-2H3,(H,7,9);2*1-6H;3H2,1-2H3;2*3H2,1-2H3;2*1H4.
What are the key properties of benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane?
benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane has a molecular weight of 477.77 g/mol, XLogP of 8.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane is sourced from PubChem (CID 158384532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).