bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate

C26H51NO6 — CID 90958921

IUPACbis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate
SMILESCCCCC(CC)COC(=O)CC(C)C(=O)OCC(CC)CCCC.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H40O4.C5H11NO2/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2;1-6(2,3)4-5(7)8/h17-19H,6-16H2,1-5H3;4H2,1-3H3
InChIKeyOTBYYILVFCHRJH-UHFFFAOYSA-N
MW473.70 g/mol
LogP3.97
Rot. Bonds17

About bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate

bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate (PubChem CID 90958921) has the molecular formula C26H51NO6 and a molecular weight of 473.70 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate
PubChem CID90958921
Molecular FormulaC26H51NO6
Molecular Weight473.70 g/mol
Exact Mass473.37
IUPAC Namebis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate
SMILESCCCCC(CC)COC(=O)CC(C)C(=O)OCC(CC)CCCC.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H40O4.C5H11NO2/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2;1-6(2,3)4-5(7)8/h17-19H,6-16H2,1-5H3;4H2,1-3H3
InChIKeyOTBYYILVFCHRJH-UHFFFAOYSA-N
XLogP3.97
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 2-methylbutanoate
CID 3023949
bis(2-hexyldecyl) 2-methylbutanedioate
CID 58805967
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl 3-hexylundecanoate
CID 23148711
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 4-methylpentanoate
CID 134988368
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
disilver;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
CID 11124216

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate?
The IUPAC name of bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate (CID 90958921) is bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate?
The canonical SMILES for bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate is CCCCC(CC)COC(=O)CC(C)C(=O)OCC(CC)CCCC.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate?
The InChIKey is OTBYYILVFCHRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.C5H11NO2/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2;1-6(2,3)4-5(7)8/h17-19H,6-16H2,1-5H3;4H2,1-3H3.
What are the key properties of bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate?
bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate has a molecular weight of 473.70 g/mol, XLogP of 3.97, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 90958921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).