2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid

C31H63NO10 — CID 161253185

About 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid (PubChem CID 161253185) has the molecular formula C31H63NO10 and a molecular weight of 609.84 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid
• PubChem CID: 161253185
• Molecular Formula: C31H63NO10
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.45
• IUPAC Name: 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid
• SMILES: CCC(C)(C)C(=O)OCCN(C)C.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)CO.CCC(C)C(=O)OCC(C)O
• InChI: InChI=1S/C10H21NO2.2C8H16O3.C5H10O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-6(2)8(10)11-5-7(3)9;1-4-6(2)8(10)11-7(3)5-9;1-3-4(2)5(6)7/h6-8H2,1-5H3;2*6-7,9H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: VBNVRSRONJZHMW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 159.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid?

The IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid (CID 161253185) is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid.

What is the SMILES notation for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid?

The canonical SMILES for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid is CCC(C)(C)C(=O)OCCN(C)C.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)CO.CCC(C)C(=O)OCC(C)O.

What is the InChIKey of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid?

The InChIKey is VBNVRSRONJZHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.2C8H16O3.C5H10O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-6(2)8(10)11-5-7(3)9;1-4-6(2)8(10)11-7(3)5-9;1-3-4(2)5(6)7/h6-8H2,1-5H3;2*6-7,9H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid?

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid has a molecular weight of 609.84 g/mol, XLogP of 4.56, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid is sourced from PubChem (CID 161253185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).