butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate

C28H57NO6 — CID 159475800

IUPACbutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate
SMILESCCC(C)(C)C(=O)OCC[NH+](C)C.CCCC(C)(CC)C(=O)[O-].CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C10H21NO2.C10H20O2.C8H16O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-5-7-8-12-9(11)10(3,4)6-2;1-4-6-8(3,5-2)7(9)10/h6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)
InChIKeyLWJDGOBVMZMSJL-UHFFFAOYSA-N
MW503.77 g/mol
LogP3.83
Rot. Bonds14

About butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate (PubChem CID 159475800) has the molecular formula C28H57NO6 and a molecular weight of 503.77 g/mol. Its IUPAC name is butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate
PubChem CID159475800
Molecular FormulaC28H57NO6
Molecular Weight503.77 g/mol
Exact Mass503.42
IUPAC Namebutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate
SMILESCCC(C)(C)C(=O)OCC[NH+](C)C.CCCC(C)(CC)C(=O)[O-].CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C10H21NO2.C10H20O2.C8H16O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-5-7-8-12-9(11)10(3,4)6-2;1-4-6-8(3,5-2)7(9)10/h6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)
InChIKeyLWJDGOBVMZMSJL-UHFFFAOYSA-N
XLogP3.83
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate with MolForge

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Related Compounds

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate
CID 159594845
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
CID 91442841
pentyl 2,2-dimethylbutanoate
CID 59940538
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
tridecyl 2,2-dimethylbutanoate
CID 59651442
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate?
The IUPAC name of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate (CID 159475800) is butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate.
What is the SMILES notation for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate?
The canonical SMILES for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate is CCC(C)(C)C(=O)OCC[NH+](C)C.CCCC(C)(CC)C(=O)[O-].CCCCOC(=O)C(C)(C)CC.
What is the InChIKey of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate?
The InChIKey is LWJDGOBVMZMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C10H20O2.C8H16O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-5-7-8-12-9(11)10(3,4)6-2;1-4-6-8(3,5-2)7(9)10/h6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10).
What are the key properties of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate?
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate has a molecular weight of 503.77 g/mol, XLogP of 3.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate is sourced from PubChem (CID 159475800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).