bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate

C24H47NO8 — CID 158225979

IUPACbis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN(C)C.CCC(CC(C)C(=O)OCC(C)O)C(=O)OCC(C)O
InChIInChI=1S/C14H26O6.C10H21NO2/c1-5-12(14(18)20-8-11(4)16)6-9(2)13(17)19-7-10(3)15;1-6-10(2,3)9(12)13-8-7-11(4)5/h9-12,15-16H,5-8H2,1-4H3;6-8H2,1-5H3
InChIKeyGDUNPLVHMJMMFU-UHFFFAOYSA-N
MW477.64 g/mol
LogP2.41
Rot. Bonds14

About bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate

bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 158225979) has the molecular formula C24H47NO8 and a molecular weight of 477.64 g/mol. Its IUPAC name is bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
PubChem CID158225979
Molecular FormulaC24H47NO8
Molecular Weight477.64 g/mol
Exact Mass477.33
IUPAC Namebis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN(C)C.CCC(CC(C)C(=O)OCC(C)O)C(=O)OCC(C)O
InChIInChI=1S/C14H26O6.C10H21NO2/c1-5-12(14(18)20-8-11(4)16)6-9(2)13(17)19-7-10(3)15;1-6-10(2,3)9(12)13-8-7-11(4)5/h9-12,15-16H,5-8H2,1-4H3;6-8H2,1-5H3
InChIKeyGDUNPLVHMJMMFU-UHFFFAOYSA-N
XLogP2.41
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid
CID 161253185
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate
CID 58545326
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate (CID 158225979) is bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCN(C)C.CCC(CC(C)C(=O)OCC(C)O)C(=O)OCC(C)O.
What is the InChIKey of bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is GDUNPLVHMJMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6.C10H21NO2/c1-5-12(14(18)20-8-11(4)16)6-9(2)13(17)19-7-10(3)15;1-6-10(2,3)9(12)13-8-7-11(4)5/h9-12,15-16H,5-8H2,1-4H3;6-8H2,1-5H3.
What are the key properties of bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate?
bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 477.64 g/mol, XLogP of 2.41, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158225979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).