octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

C20H39NO4 — CID 91716837

IUPACoctyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C20H39NO4/c1-5-6-7-8-9-13-16-24-18(22)14-11-10-12-15-21-19(23)25-17-20(2,3)4/h5-17H2,1-4H3,(H,21,23)
InChIKeyQRGQOGYLYJDVKG-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.22
Rot. Bonds14

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

octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (PubChem CID 91716837) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameoctyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
PubChem CID91716837
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Nameoctyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C20H39NO4/c1-5-6-7-8-9-13-16-24-18(22)14-11-10-12-15-21-19(23)25-17-20(2,3)4/h5-17H2,1-4H3,(H,21,23)
InChIKeyQRGQOGYLYJDVKG-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.22
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

nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
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 octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The IUPAC name of octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (CID 91716837) is octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The canonical SMILES for octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is CCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C.
What is the InChIKey of octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The InChIKey is QRGQOGYLYJDVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-5-6-7-8-9-13-16-24-18(22)14-11-10-12-15-21-19(23)25-17-20(2,3)4/h5-17H2,1-4H3,(H,21,23).
What are the key properties of octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate has a molecular weight of 357.54 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91716837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).