nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate

C25H47NO4 — CID 170698267

IUPACnonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCNC1CCCC(OC(C)=O)C1
InChIInChI=1S/C25H47NO4/c1-3-4-5-6-7-11-14-20-29-25(28)18-12-9-8-10-13-19-26-23-16-15-17-24(21-23)30-22(2)27/h23-24,26H,3-21H2,1-2H3
InChIKeyBMUDCPVKXADITK-UHFFFAOYSA-N
MW425.65 g/mol
LogP6.08
Rot. Bonds18

About nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate

nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate (PubChem CID 170698267) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate
PubChem CID170698267
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namenonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCNC1CCCC(OC(C)=O)C1
InChIInChI=1S/C25H47NO4/c1-3-4-5-6-7-11-14-20-29-25(28)18-12-9-8-10-13-19-26-23-16-15-17-24(21-23)30-22(2)27/h23-24,26H,3-21H2,1-2H3
InChIKeyBMUDCPVKXADITK-UHFFFAOYSA-N
XLogP6.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
CID 170698268
butyl 3-(cyclopropylamino)propanoate
CID 60649312
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
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
nonadecyl hexatriacontanoate
CID 168953130

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate?
The IUPAC name of nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate (CID 170698267) is nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCNC1CCCC(OC(C)=O)C1.
What is the InChIKey of nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate?
The InChIKey is BMUDCPVKXADITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-3-4-5-6-7-11-14-20-29-25(28)18-12-9-8-10-13-19-26-23-16-15-17-24(21-23)30-22(2)27/h23-24,26H,3-21H2,1-2H3.
What are the key properties of nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate?
nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate has a molecular weight of 425.65 g/mol, XLogP of 6.08, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(3-acetyloxycyclohexyl)amino]octanoate is sourced from PubChem (CID 170698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).