benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane

C35H63NO4 — CID 158284895

IUPACbenzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane
SMILESCC.CCC.CCC.CCC(C)=O.CCCC(C)=O.CCNC(=O)CC(C)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H11NO2.2C6H6.C5H10O.C4H8O.2C3H8.C2H6/c1-3-7-6(9)4-5(2)8;2*1-2-4-6-5-3-1;1-3-4-5(2)6;1-3-4(2)5;2*1-3-2;1-2/h3-4H2,1-2H3,(H,7,9);2*1-6H;3-4H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;1-2H3
InChIKeyGKQSHZAMYJCYPQ-UHFFFAOYSA-N
MW561.89 g/mol
LogP9.69
Rot. Bonds6

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

benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane (PubChem CID 158284895) has the molecular formula C35H63NO4 and a molecular weight of 561.89 g/mol. Its IUPAC name is benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane.

Molecular Properties

Compound Namebenzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane
PubChem CID158284895
Molecular FormulaC35H63NO4
Molecular Weight561.89 g/mol
Exact Mass561.48
IUPAC Namebenzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane
SMILESCC.CCC.CCC.CCC(C)=O.CCCC(C)=O.CCNC(=O)CC(C)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H11NO2.2C6H6.C5H10O.C4H8O.2C3H8.C2H6/c1-3-7-6(9)4-5(2)8;2*1-2-4-6-5-3-1;1-3-4-5(2)6;1-3-4(2)5;2*1-3-2;1-2/h3-4H2,1-2H3,(H,7,9);2*1-6H;3-4H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;1-2H3
InChIKeyGKQSHZAMYJCYPQ-UHFFFAOYSA-N
XLogP9.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.89
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-diphenylprop-2-enyl)-3-oxobutanamide
CID 135072261
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CID 2752547
[2-Oxo-2-[3-[[3-oxo-3-[3-(propanoylamino)propylamino]propanoyl]amino]propylamino]ethyl]-triphenylphosphanium
CID 23387096
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CID 91322470
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CID 144955417
benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane;propan-2-one
CID 157142708
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CID 157259097
benzene;butan-2-one;N-ethylacetamide;N-ethyl-3-oxobutanamide;propane
CID 157773905
benzene;butan-2-one;ethane;N-ethylacetamide;N-ethyl-3-oxobutanamide;methane;propane;propan-2-one
CID 157779497
benzene;methane;methanol;N-(3-oxobutan-2-yl)propanamide
CID 157800513
benzene;butan-2-one;ethane;N-ethylacetamide;N-ethyl-3-oxobutanamide;methane;propane
CID 157864892

Frequently Asked Questions

What is the IUPAC name of benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane?
The IUPAC name of benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane (CID 158284895) is benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane.
What is the SMILES notation for benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane?
The canonical SMILES for benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane is CC.CCC.CCC.CCC(C)=O.CCCC(C)=O.CCNC(=O)CC(C)=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane?
The InChIKey is GKQSHZAMYJCYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.2C6H6.C5H10O.C4H8O.2C3H8.C2H6/c1-3-7-6(9)4-5(2)8;2*1-2-4-6-5-3-1;1-3-4-5(2)6;1-3-4(2)5;2*1-3-2;1-2/h3-4H2,1-2H3,(H,7,9);2*1-6H;3-4H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;1-2H3.
What are the key properties of benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane?
benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane has a molecular weight of 561.89 g/mol, XLogP of 9.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butan-2-one;ethane;N-ethyl-3-oxobutanamide;pentan-2-one;propane is sourced from PubChem (CID 158284895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).