[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate

C21H41NO4 — CID 172703393

IUPAC[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCC(NC)(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C21H41NO4/c1-9-10-11-12-13-14-15-16-21(22-8,25-17(23)19(2,3)4)26-18(24)20(5,6)7/h22H,9-16H2,1-8H3
InChIKeyDGLSBBSQJZNJGH-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.18
Rot. Bonds11

About [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate

[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate (PubChem CID 172703393) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate
PubChem CID172703393
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCC(NC)(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C21H41NO4/c1-9-10-11-12-13-14-15-16-21(22-8,25-17(23)19(2,3)4)26-18(24)20(5,6)7/h22H,9-16H2,1-8H3
InChIKeyDGLSBBSQJZNJGH-UHFFFAOYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
ditert-butyl 2-heptyl-2-hydrazinylpropanedioate
CID 23302094
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
heptadecyl 2,2-dimethylpropanoate
CID 568514
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
methyl 2-chloro-2-methyldodecanoate
CID 14293501
methyl 2,2-difluoroheptadecanoate
CID 150501536

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate (CID 172703393) is [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate is CCCCCCCCCC(NC)(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate?
The InChIKey is DGLSBBSQJZNJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-9-10-11-12-13-14-15-16-21(22-8,25-17(23)19(2,3)4)26-18(24)20(5,6)7/h22H,9-16H2,1-8H3.
What are the key properties of [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate?
[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate has a molecular weight of 371.56 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172703393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).