tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

C26H51NO4 — CID 91716852

IUPACtetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30-24(28)20-17-16-18-21-27-25(29)31-23-26(2,3)4/h5-23H2,1-4H3,(H,27,29)
InChIKeyOCUCKLBYGLNWHS-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.56
Rot. Bonds20

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

tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (PubChem CID 91716852) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
PubChem CID91716852
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Nametetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30-24(28)20-17-16-18-21-27-25(29)31-23-26(2,3)4/h5-23H2,1-4H3,(H,27,29)
InChIKeyOCUCKLBYGLNWHS-UHFFFAOYSA-N
XLogP7.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.56
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
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
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 tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The IUPAC name of tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (CID 91716852) is tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The canonical SMILES for tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is CCCCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C.
What is the InChIKey of tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The InChIKey is OCUCKLBYGLNWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30-24(28)20-17-16-18-21-27-25(29)31-23-26(2,3)4/h5-23H2,1-4H3,(H,27,29).
What are the key properties of tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate has a molecular weight of 441.70 g/mol, XLogP of 7.56, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91716852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).