undecyl 6-(2-methylpropoxycarbonylamino)hexanoate

C22H43NO4 — CID 91740915

IUPACundecyl 6-(2-methylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)C
InChIInChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-15-18-26-21(24)16-13-12-14-17-23-22(25)27-19-20(2)3/h20H,4-19H2,1-3H3,(H,23,25)
InChIKeyGLAHBEYWCQPLDK-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.00
Rot. Bonds18

About undecyl 6-(2-methylpropoxycarbonylamino)hexanoate

undecyl 6-(2-methylpropoxycarbonylamino)hexanoate (PubChem CID 91740915) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is undecyl 6-(2-methylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameundecyl 6-(2-methylpropoxycarbonylamino)hexanoate
PubChem CID91740915
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Nameundecyl 6-(2-methylpropoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)C
InChIInChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-15-18-26-21(24)16-13-12-14-17-23-22(25)27-19-20(2)3/h20H,4-19H2,1-3H3,(H,23,25)
InChIKeyGLAHBEYWCQPLDK-UHFFFAOYSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.00
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

undecyl 4-(2-methylpropoxycarbonylamino)butanoate
CID 91718537
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723

Frequently Asked Questions

What is the IUPAC name of undecyl 6-(2-methylpropoxycarbonylamino)hexanoate?
The IUPAC name of undecyl 6-(2-methylpropoxycarbonylamino)hexanoate (CID 91740915) is undecyl 6-(2-methylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for undecyl 6-(2-methylpropoxycarbonylamino)hexanoate?
The canonical SMILES for undecyl 6-(2-methylpropoxycarbonylamino)hexanoate is CCCCCCCCCCCOC(=O)CCCCCNC(=O)OCC(C)C.
What is the InChIKey of undecyl 6-(2-methylpropoxycarbonylamino)hexanoate?
The InChIKey is GLAHBEYWCQPLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-15-18-26-21(24)16-13-12-14-17-23-22(25)27-19-20(2)3/h20H,4-19H2,1-3H3,(H,23,25).
What are the key properties of undecyl 6-(2-methylpropoxycarbonylamino)hexanoate?
undecyl 6-(2-methylpropoxycarbonylamino)hexanoate has a molecular weight of 385.59 g/mol, XLogP of 6.00, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-(2-methylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91740915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).