butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate

C38H67F5N3O11+ — CID 159273670

IUPACbutanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate
SMILESCCCC(=O)NCCCC(OC)OC.CCCC(=O)NCCCC=O.CCCC(=O)O.CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(CCCN)OC.[H+]
InChIInChI=1S/C10H7F5O2.C10H21NO3.C8H15NO2.C6H15NO2.C4H8O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15;1-4-6-9(12)11-8-5-7-10(13-2)14-3;1-2-5-8(11)9-6-3-4-7-10;1-8-6(9-2)4-3-5-7;1-2-3-4(5)6/h2-3H2,1H3;10H,4-8H2,1-3H3,(H,11,12);7H,2-6H2,1H3,(H,9,11);6H,3-5,7H2,1-2H3;2-3H2,1H3,(H,5,6)/p+1
InChIKeyKYAGNTDIUFTOCN-UHFFFAOYSA-O
MW836.95 g/mol
LogP6.60
Rot. Bonds24

About butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate

butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate (PubChem CID 159273670) has the molecular formula C38H67F5N3O11+ and a molecular weight of 836.95 g/mol. Its IUPAC name is butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate.

Molecular Properties

Compound Namebutanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate
PubChem CID159273670
Molecular FormulaC38H67F5N3O11+
Molecular Weight836.95 g/mol
Exact Mass836.47
IUPAC Namebutanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate
SMILESCCCC(=O)NCCCC(OC)OC.CCCC(=O)NCCCC=O.CCCC(=O)O.CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(CCCN)OC.[H+]
InChIInChI=1S/C10H7F5O2.C10H21NO3.C8H15NO2.C6H15NO2.C4H8O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15;1-4-6-9(12)11-8-5-7-10(13-2)14-3;1-2-5-8(11)9-6-3-4-7-10;1-8-6(9-2)4-3-5-7;1-2-3-4(5)6/h2-3H2,1H3;10H,4-8H2,1-3H3,(H,11,12);7H,2-6H2,1H3,(H,9,11);6H,3-5,7H2,1-2H3;2-3H2,1H3,(H,5,6)/p+1
InChIKeyKYAGNTDIUFTOCN-UHFFFAOYSA-O
XLogP6.60
TPSA201.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate with MolForge

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Related Compounds

12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
CID 157181601
4-amino-N-(4-oxobutyl)butanamide
CID 123471049
(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate
CID 169217790
(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
CID 121327582
(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate
CID 14938940
4-amino-N-(6-oxohexyl)butanamide
CID 155175150
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
CID 166480186
(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate
CID 154995313
N-(9-aminononyl)-9-oxononanamide
CID 174335255
N-(10-aminodecyl)-10-oxodecanamide
CID 174322290
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625

Frequently Asked Questions

What is the IUPAC name of butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate?
The IUPAC name of butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate (CID 159273670) is butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate.
What is the SMILES notation for butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate?
The canonical SMILES for butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate is CCCC(=O)NCCCC(OC)OC.CCCC(=O)NCCCC=O.CCCC(=O)O.CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(CCCN)OC.[H+].
What is the InChIKey of butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate?
The InChIKey is KYAGNTDIUFTOCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H7F5O2.C10H21NO3.C8H15NO2.C6H15NO2.C4H8O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15;1-4-6-9(12)11-8-5-7-10(13-2)14-3;1-2-5-8(11)9-6-3-4-7-10;1-8-6(9-2)4-3-5-7;1-2-3-4(5)6/h2-3H2,1H3;10H,4-8H2,1-3H3,(H,11,12);7H,2-6H2,1H3,(H,9,11);6H,3-5,7H2,1-2H3;2-3H2,1H3,(H,5,6)/p+1.
What are the key properties of butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate?
butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate has a molecular weight of 836.95 g/mol, XLogP of 6.60, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;4,4-dimethoxybutan-1-amine;N-(4,4-dimethoxybutyl)butanamide;hydron;N-(4-oxobutyl)butanamide;(2,3,4,5,6-pentafluorophenyl) butanoate is sourced from PubChem (CID 159273670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).