6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate

C18H35NO3 — CID 138647226

IUPAC6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate
SMILESCC(C)C(C)(C)CCCCCOC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C18H35NO3/c1-14(2)18(6,7)11-9-8-10-12-22-15(20)13-19-16(21)17(3,4)5/h14H,8-13H2,1-7H3,(H,19,21)
InChIKeyJAPYUFGXYQYAGY-UHFFFAOYSA-N
MW313.48 g/mol
LogP3.93
Rot. Bonds9

About 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate

6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate (PubChem CID 138647226) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate.

Molecular Properties

Compound Name6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate
PubChem CID138647226
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate
SMILESCC(C)C(C)(C)CCCCCOC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C18H35NO3/c1-14(2)18(6,7)11-9-8-10-12-22-15(20)13-19-16(21)17(3,4)5/h14H,8-13H2,1-7H3,(H,19,21)
InChIKeyJAPYUFGXYQYAGY-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3,3,4-trimethylpentanoate
CID 174270900
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
4-hydroxybutyl 2-(propan-2-yloxycarbonylamino)acetate
CID 126736458
ethyl 2-(2,2,3-trimethylbutylamino)acetate
CID 107095555
7,7-dimethyloctyl 2-hydroxyacetate
CID 138647116
6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen
CID 145404622
(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
CID 88742444
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
bis(6-methylheptyl) propanedioate
CID 141192474

Frequently Asked Questions

What is the IUPAC name of 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate?
The IUPAC name of 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate (CID 138647226) is 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate.
What is the SMILES notation for 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate?
The canonical SMILES for 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate is CC(C)C(C)(C)CCCCCOC(=O)CNC(=O)C(C)(C)C.
What is the InChIKey of 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate?
The InChIKey is JAPYUFGXYQYAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-14(2)18(6,7)11-9-8-10-12-22-15(20)13-19-16(21)17(3,4)5/h14H,8-13H2,1-7H3,(H,19,21).
What are the key properties of 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate?
6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate has a molecular weight of 313.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate is sourced from PubChem (CID 138647226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).