4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea

C130H279N19O54 — CID 159156589

IUPAC4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea
SMILESCNC(=O)CCCCOC.CNC(=O)CCCOC.CNC(=O)CCOC.CNC(=O)COC.CNC(=O)NCCCCOC.CNC(=O)NCCCOC.CNC(=O)NCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC.COCC(C)=O.COCCC(C)=O.COCCCC(C)=O.COCCCCC(C)=O.COCCCCNC(C)=O.COCCCCOC(=O)OC.COCCCCOC(=O)OC.COCCCNC(C)=O.COCCNC(C)=O
InChIInChI=1S/C7H16N2O2.2C7H15NO3.2C7H15NO2.2C7H14O4.C7H14O2.C6H14N2O2.2C6H13NO3.2C6H13NO2.C6H12O2.C5H12N2O2.2C5H11NO3.2C5H11NO2.C5H10O2.C4H9NO2.C4H8O2/c1-8-7(10)9-5-3-4-6-11-2;2*1-8-7(9)11-6-4-3-5-10-2;1-8-7(9)5-3-4-6-10-2;1-7(9)8-5-3-4-6-10-2;2*1-9-5-3-4-6-11-7(8)10-2;1-7(8)5-3-4-6-9-2;1-7-6(9)8-4-3-5-10-2;2*1-7-6(8)10-5-3-4-9-2;1-7-6(8)4-3-5-9-2;1-6(8)7-4-3-5-9-2;1-6(7)4-3-5-8-2;1-6-5(8)7-3-4-9-2;2*1-6-5(7)9-4-3-8-2;1-6-5(7)3-4-8-2;1-5(7)6-3-4-8-2;1-5(6)3-4-7-2;1-5-4(6)3-7-2;1-4(5)3-6-2/h3-6H2,1-2H3,(H2,8,9,10);2*3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3,(H2,7,8,9);2*3-5H2,1-2H3,(H,7,8);2*3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;3-4H2,1-2H3,(H2,6,7,8);2*3-4H2,1-2H3,(H,6,7);2*3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3,(H,5,6);3H2,1-2H3
InChIKeyKJYVDFRSTRKTPC-UHFFFAOYSA-N
MW2972.74 g/mol
LogP8.08
Rot. Bonds86

About 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea

4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea (PubChem CID 159156589) has the molecular formula C130H279N19O54 and a molecular weight of 2972.74 g/mol. Its IUPAC name is 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea.

Molecular Properties

Compound Name4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea
PubChem CID159156589
Molecular FormulaC130H279N19O54
Molecular Weight2972.74 g/mol
Exact Mass2970.97
IUPAC Name4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea
SMILESCNC(=O)CCCCOC.CNC(=O)CCCOC.CNC(=O)CCOC.CNC(=O)COC.CNC(=O)NCCCCOC.CNC(=O)NCCCOC.CNC(=O)NCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC.COCC(C)=O.COCCC(C)=O.COCCCC(C)=O.COCCCCC(C)=O.COCCCCNC(C)=O.COCCCCOC(=O)OC.COCCCCOC(=O)OC.COCCCNC(C)=O.COCCNC(C)=O
InChIInChI=1S/C7H16N2O2.2C7H15NO3.2C7H15NO2.2C7H14O4.C7H14O2.C6H14N2O2.2C6H13NO3.2C6H13NO2.C6H12O2.C5H12N2O2.2C5H11NO3.2C5H11NO2.C5H10O2.C4H9NO2.C4H8O2/c1-8-7(10)9-5-3-4-6-11-2;2*1-8-7(9)11-6-4-3-5-10-2;1-8-7(9)5-3-4-6-10-2;1-7(9)8-5-3-4-6-10-2;2*1-9-5-3-4-6-11-7(8)10-2;1-7(8)5-3-4-6-9-2;1-7-6(9)8-4-3-5-10-2;2*1-7-6(8)10-5-3-4-9-2;1-7-6(8)4-3-5-9-2;1-6(8)7-4-3-5-9-2;1-6(7)4-3-5-8-2;1-6-5(8)7-3-4-9-2;2*1-6-5(7)9-4-3-8-2;1-6-5(7)3-4-8-2;1-5(7)6-3-4-8-2;1-5(6)3-4-7-2;1-5-4(6)3-7-2;1-4(5)3-6-2/h3-6H2,1-2H3,(H2,8,9,10);2*3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3,(H2,7,8,9);2*3-5H2,1-2H3,(H,7,8);2*3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;3-4H2,1-2H3,(H2,6,7,8);2*3-4H2,1-2H3,(H,6,7);2*3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3,(H,5,6);3H2,1-2H3
InChIKeyKJYVDFRSTRKTPC-UHFFFAOYSA-N
XLogP8.08
TPSA899.47 Ų
H-Bond Donors19
H-Bond Acceptors54
Rotatable Bonds86
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002972.74
LogP ≤ 58.08
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea?
The IUPAC name of 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea (CID 159156589) is 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea.
What is the SMILES notation for 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea?
The canonical SMILES for 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea is CNC(=O)CCCCOC.CNC(=O)CCCOC.CNC(=O)CCOC.CNC(=O)COC.CNC(=O)NCCCCOC.CNC(=O)NCCCOC.CNC(=O)NCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC.COCC(C)=O.COCCC(C)=O.COCCCC(C)=O.COCCCCC(C)=O.COCCCCNC(C)=O.COCCCCOC(=O)OC.COCCCCOC(=O)OC.COCCCNC(C)=O.COCCNC(C)=O.
What is the InChIKey of 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea?
The InChIKey is KJYVDFRSTRKTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.2C7H15NO3.2C7H15NO2.2C7H14O4.C7H14O2.C6H14N2O2.2C6H13NO3.2C6H13NO2.C6H12O2.C5H12N2O2.2C5H11NO3.2C5H11NO2.C5H10O2.C4H9NO2.C4H8O2/c1-8-7(10)9-5-3-4-6-11-2;2*1-8-7(9)11-6-4-3-5-10-2;1-8-7(9)5-3-4-6-10-2;1-7(9)8-5-3-4-6-10-2;2*1-9-5-3-4-6-11-7(8)10-2;1-7(8)5-3-4-6-9-2;1-7-6(9)8-4-3-5-10-2;2*1-7-6(8)10-5-3-4-9-2;1-7-6(8)4-3-5-9-2;1-6(8)7-4-3-5-9-2;1-6(7)4-3-5-8-2;1-6-5(8)7-3-4-9-2;2*1-6-5(7)9-4-3-8-2;1-6-5(7)3-4-8-2;1-5(7)6-3-4-8-2;1-5(6)3-4-7-2;1-5-4(6)3-7-2;1-4(5)3-6-2/h3-6H2,1-2H3,(H2,8,9,10);2*3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3,(H2,7,8,9);2*3-5H2,1-2H3,(H,7,8);2*3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;3-4H2,1-2H3,(H2,6,7,8);2*3-4H2,1-2H3,(H,6,7);2*3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3,(H,5,6);3H2,1-2H3.
What are the key properties of 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea?
4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea has a molecular weight of 2972.74 g/mol, XLogP of 8.08, 86 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;bis(4-methoxybutyl N-methylcarbamate);bis(4-methoxybutyl methyl carbonate);1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);1-(3-methoxypropyl)-3-methylurea is sourced from PubChem (CID 159156589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).