nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

C21H41NO4 — CID 91739008

IUPACnonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-14-17-25-19(23)15-12-11-13-16-22-20(24)26-18-21(2,3)4/h5-18H2,1-4H3,(H,22,24)
InChIKeyVIAHMHQXEBJGEA-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.61
Rot. Bonds15

About nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (PubChem CID 91739008) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namenonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
PubChem CID91739008
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Namenonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-14-17-25-19(23)15-12-11-13-16-22-20(24)26-18-21(2,3)4/h5-18H2,1-4H3,(H,22,24)
InChIKeyVIAHMHQXEBJGEA-UHFFFAOYSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734
octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709747
decyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709553
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004

Frequently Asked Questions

What is the IUPAC name of nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The IUPAC name of nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (CID 91739008) is nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The canonical SMILES for nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is CCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C.
What is the InChIKey of nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The InChIKey is VIAHMHQXEBJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-14-17-25-19(23)15-12-11-13-16-22-20(24)26-18-21(2,3)4/h5-18H2,1-4H3,(H,22,24).
What are the key properties of nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate has a molecular weight of 371.56 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91739008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).