undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate

C23H45NO3 — CID 170698268

IUPACundecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCNC1CCC(O)CC1
InChIInChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-13-20-27-23(26)14-11-10-12-19-24-21-15-17-22(25)18-16-21/h21-22,24-25H,2-20H2,1H3
InChIKeyGEQCYFJNNAIXBM-UHFFFAOYSA-N
MW383.62 g/mol
LogP5.51
Rot. Bonds17

About undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate

undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate (PubChem CID 170698268) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
PubChem CID170698268
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Nameundecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCNC1CCC(O)CC1
InChIInChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-13-20-27-23(26)14-11-10-12-19-24-21-15-17-22(25)18-16-21/h21-22,24-25H,2-20H2,1H3
InChIKeyGEQCYFJNNAIXBM-UHFFFAOYSA-N
XLogP5.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(cyclopropylamino)propanoate
CID 60649312
nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate
CID 170698267
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate?
The IUPAC name of undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate (CID 170698268) is undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCNC1CCC(O)CC1.
What is the InChIKey of undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate?
The InChIKey is GEQCYFJNNAIXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-13-20-27-23(26)14-11-10-12-19-24-21-15-17-22(25)18-16-21/h21-22,24-25H,2-20H2,1H3.
What are the key properties of undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate?
undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate has a molecular weight of 383.62 g/mol, XLogP of 5.51, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate is sourced from PubChem (CID 170698268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).