(8-nonoxy-8-oxooctyl) 2-aminooctanoate

C25H49NO4 — CID 175126875

IUPAC(8-nonoxy-8-oxooctyl) 2-aminooctanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOC(=O)C(N)CCCCCC
InChIInChI=1S/C25H49NO4/c1-3-5-7-9-10-13-17-21-29-24(27)20-16-12-11-14-18-22-30-25(28)23(26)19-15-8-6-4-2/h23H,3-22,26H2,1-2H3
InChIKeyMLMYNWKUABOUKY-UHFFFAOYSA-N
MW427.67 g/mol
LogP6.46
Rot. Bonds22

About (8-nonoxy-8-oxooctyl) 2-aminooctanoate

(8-nonoxy-8-oxooctyl) 2-aminooctanoate (PubChem CID 175126875) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is (8-nonoxy-8-oxooctyl) 2-aminooctanoate.

Molecular Properties

Compound Name(8-nonoxy-8-oxooctyl) 2-aminooctanoate
PubChem CID175126875
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name(8-nonoxy-8-oxooctyl) 2-aminooctanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOC(=O)C(N)CCCCCC
InChIInChI=1S/C25H49NO4/c1-3-5-7-9-10-13-17-21-29-24(27)20-16-12-11-14-18-22-30-25(28)23(26)19-15-8-6-4-2/h23H,3-22,26H2,1-2H3
InChIKeyMLMYNWKUABOUKY-UHFFFAOYSA-N
XLogP6.46
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 56.46
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

dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
9-O-butyl 1-O-ethyl 2-aminononanedioate
CID 151090752
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dodecyl 2-aminododecanoate
CID 175586127
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
10,10-diaminodecyl decanoate
CID 151831707
hexadecyl (2S)-2-aminohexanoate
CID 10808138
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193

Frequently Asked Questions

What is the IUPAC name of (8-nonoxy-8-oxooctyl) 2-aminooctanoate?
The IUPAC name of (8-nonoxy-8-oxooctyl) 2-aminooctanoate (CID 175126875) is (8-nonoxy-8-oxooctyl) 2-aminooctanoate.
What is the SMILES notation for (8-nonoxy-8-oxooctyl) 2-aminooctanoate?
The canonical SMILES for (8-nonoxy-8-oxooctyl) 2-aminooctanoate is CCCCCCCCCOC(=O)CCCCCCCOC(=O)C(N)CCCCCC.
What is the InChIKey of (8-nonoxy-8-oxooctyl) 2-aminooctanoate?
The InChIKey is MLMYNWKUABOUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-3-5-7-9-10-13-17-21-29-24(27)20-16-12-11-14-18-22-30-25(28)23(26)19-15-8-6-4-2/h23H,3-22,26H2,1-2H3.
What are the key properties of (8-nonoxy-8-oxooctyl) 2-aminooctanoate?
(8-nonoxy-8-oxooctyl) 2-aminooctanoate has a molecular weight of 427.67 g/mol, XLogP of 6.46, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-nonoxy-8-oxooctyl) 2-aminooctanoate is sourced from PubChem (CID 175126875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).