butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide

C40H93N3O8 — CID 161327625

IUPACbutan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide
SMILESC.C.C.CC.CC.CCC(C)=O.CCCCC(C)=O.CCCNC(C)=O.CCCOCCCC(C)=O.CCCOCCNC(C)=O.CNC(C)=O
InChIInChI=1S/C8H16O2.C7H15NO2.C6H12O.C5H11NO.C4H8O.C3H7NO.2C2H6.3CH4/c1-3-6-10-7-4-5-8(2)9;1-3-5-10-6-4-8-7(2)9;1-3-4-5-6(2)7;1-3-4-6-5(2)7;1-3-4(2)5;1-3(5)4-2;2*1-2;;;/h3-7H2,1-2H3;3-6H2,1-2H3,(H,8,9);3-5H2,1-2H3;3-4H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H3,(H,4,5);2*1-2H3;3*1H4
InChIKeyVKZCVPIPBYXRKG-UHFFFAOYSA-N
MW744.20 g/mol
LogP9.33
Rot. Bonds17

About butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide

butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide (PubChem CID 161327625) has the molecular formula C40H93N3O8 and a molecular weight of 744.20 g/mol. Its IUPAC name is butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide.

Molecular Properties

Compound Namebutan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide
PubChem CID161327625
Molecular FormulaC40H93N3O8
Molecular Weight744.20 g/mol
Exact Mass743.70
IUPAC Namebutan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide
SMILESC.C.C.CC.CC.CCC(C)=O.CCCCC(C)=O.CCCNC(C)=O.CCCOCCCC(C)=O.CCCOCCNC(C)=O.CNC(C)=O
InChIInChI=1S/C8H16O2.C7H15NO2.C6H12O.C5H11NO.C4H8O.C3H7NO.2C2H6.3CH4/c1-3-6-10-7-4-5-8(2)9;1-3-5-10-6-4-8-7(2)9;1-3-4-5-6(2)7;1-3-4-6-5(2)7;1-3-4(2)5;1-3(5)4-2;2*1-2;;;/h3-7H2,1-2H3;3-6H2,1-2H3,(H,8,9);3-5H2,1-2H3;3-4H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H3,(H,4,5);2*1-2H3;3*1H4
InChIKeyVKZCVPIPBYXRKG-UHFFFAOYSA-N
XLogP9.33
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.20
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-butoxyethoxy)ethyl]acetamide;ethane
CID 163393772
bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide
CID 162073113
methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane
CID 142400891
N-methylacetamide;N-propylacetamide
CID 160752156
ethane;molecular hydrogen;N-[2-(2-propoxyethoxy)ethyl]pentanamide
CID 170639867
6-[2-(2-propoxyethoxy)ethoxy]hexan-2-one
CID 58427327
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-N-[2-(4-oxopentoxy)ethyl]propanamide
CID 174152105
N-[2-(3-propoxypropylamino)ethyl]acetamide
CID 107529829
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-N-butylbutanamide
CID 123251408
N-[2-(2-oxopropoxy)ethyl]acetamide
CID 144871697

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide?
The IUPAC name of butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide (CID 161327625) is butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide.
What is the SMILES notation for butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide?
The canonical SMILES for butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide is C.C.C.CC.CC.CCC(C)=O.CCCCC(C)=O.CCCNC(C)=O.CCCOCCCC(C)=O.CCCOCCNC(C)=O.CNC(C)=O.
What is the InChIKey of butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide?
The InChIKey is VKZCVPIPBYXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C7H15NO2.C6H12O.C5H11NO.C4H8O.C3H7NO.2C2H6.3CH4/c1-3-6-10-7-4-5-8(2)9;1-3-5-10-6-4-8-7(2)9;1-3-4-5-6(2)7;1-3-4-6-5(2)7;1-3-4(2)5;1-3(5)4-2;2*1-2;;;/h3-7H2,1-2H3;3-6H2,1-2H3,(H,8,9);3-5H2,1-2H3;3-4H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H3,(H,4,5);2*1-2H3;3*1H4.
What are the key properties of butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide?
butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide has a molecular weight of 744.20 g/mol, XLogP of 9.33, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide is sourced from PubChem (CID 161327625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).