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

C39H79NO10 — CID 159594845

IUPACbutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;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.CCOCCOCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H22O4.C10H21NO2.C10H20O2.C8H16O2/c1-5-11(3,4)10(12)15-9-14-8-7-13-6-2;1-6-10(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/h5-9H2,1-4H3;6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)
InChIKeyMKRYHVCOKNSSCQ-UHFFFAOYSA-N
MW722.06 g/mol
LogP5.81
Rot. Bonds22

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

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate (PubChem CID 159594845) has the molecular formula C39H79NO10 and a molecular weight of 722.06 g/mol. Its IUPAC name is butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate
PubChem CID159594845
Molecular FormulaC39H79NO10
Molecular Weight722.06 g/mol
Exact Mass721.57
IUPAC Namebutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;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.CCOCCOCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H22O4.C10H21NO2.C10H20O2.C8H16O2/c1-5-11(3,4)10(12)15-9-14-8-7-13-6-2;1-6-10(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/h5-9H2,1-4H3;6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)
InChIKeyMKRYHVCOKNSSCQ-UHFFFAOYSA-N
XLogP5.81
TPSA141.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.06
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate
CID 159475800
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
CID 91442841
2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
CID 58301351
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
pentyl 2,2-dimethylbutanoate
CID 59940538
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
tridecyl 2,2-dimethylbutanoate
CID 59651442
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782
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

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate?
The IUPAC name of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate (CID 159594845) is butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate.
What is the SMILES notation for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate?
The canonical SMILES for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;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.CCOCCOCOC(=O)C(C)(C)CC.
What is the InChIKey of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate?
The InChIKey is MKRYHVCOKNSSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.C10H21NO2.C10H20O2.C8H16O2/c1-5-11(3,4)10(12)15-9-14-8-7-13-6-2;1-6-10(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/h5-9H2,1-4H3;6-8H2,1-5H3;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-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate?
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate has a molecular weight of 722.06 g/mol, XLogP of 5.81, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate is sourced from PubChem (CID 159594845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).