hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

C28H55NO4 — CID 91716723

IUPAChexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C28H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32-26(30)22-19-18-20-23-29-27(31)33-25-28(2,3)4/h5-25H2,1-4H3,(H,29,31)
InChIKeyRBHGCGLLFPFCST-UHFFFAOYSA-N
MW469.75 g/mol
LogP8.34
Rot. Bonds22

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

hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (PubChem CID 91716723) has the molecular formula C28H55NO4 and a molecular weight of 469.75 g/mol. Its IUPAC name is hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namehexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
PubChem CID91716723
Molecular FormulaC28H55NO4
Molecular Weight469.75 g/mol
Exact Mass469.41
IUPAC Namehexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C28H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32-26(30)22-19-18-20-23-29-27(31)33-25-28(2,3)4/h5-25H2,1-4H3,(H,29,31)
InChIKeyRBHGCGLLFPFCST-UHFFFAOYSA-N
XLogP8.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 58.34
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
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
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 hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The IUPAC name of hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (CID 91716723) is hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The canonical SMILES for hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C.
What is the InChIKey of hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The InChIKey is RBHGCGLLFPFCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32-26(30)22-19-18-20-23-29-27(31)33-25-28(2,3)4/h5-25H2,1-4H3,(H,29,31).
What are the key properties of hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate has a molecular weight of 469.75 g/mol, XLogP of 8.34, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91716723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).