2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate

C20H41NO2 — CID 170351919

IUPAC2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
SMILESCCCCCCCCN(C)CCOC(=O)C(C)(C)CCCCC
InChIInChI=1S/C20H41NO2/c1-6-8-10-11-12-14-16-21(5)17-18-23-19(22)20(3,4)15-13-9-7-2/h6-18H2,1-5H3
InChIKeyRVIPZPXQSQXZHJ-UHFFFAOYSA-N
MW327.55 g/mol
LogP5.43
Rot. Bonds15

About 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate

2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate (PubChem CID 170351919) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate.

Molecular Properties

Compound Name2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
PubChem CID170351919
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
SMILESCCCCCCCCN(C)CCOC(=O)C(C)(C)CCCCC
InChIInChI=1S/C20H41NO2/c1-6-8-10-11-12-14-16-21(5)17-18-23-19(22)20(3,4)15-13-9-7-2/h6-18H2,1-5H3
InChIKeyRVIPZPXQSQXZHJ-UHFFFAOYSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
CID 90710467
propyl 2,2-dimethylhexadecanoate
CID 57107993
bis[2-(dioctylamino)ethyl] 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321458
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
heptyl 2,2-dimethylpentanoate
CID 138486216
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate?
The IUPAC name of 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate (CID 170351919) is 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate.
What is the SMILES notation for 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate?
The canonical SMILES for 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate is CCCCCCCCN(C)CCOC(=O)C(C)(C)CCCCC.
What is the InChIKey of 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate?
The InChIKey is RVIPZPXQSQXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-6-8-10-11-12-14-16-21(5)17-18-23-19(22)20(3,4)15-13-9-7-2/h6-18H2,1-5H3.
What are the key properties of 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate?
2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate has a molecular weight of 327.55 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate is sourced from PubChem (CID 170351919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).