4-(dioctylamino)pentanoic acid

C21H43NO2 — CID 101313470

IUPAC4-(dioctylamino)pentanoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(C)CCC(=O)O
InChIInChI=1S/C21H43NO2/c1-4-6-8-10-12-14-18-22(20(3)16-17-21(23)24)19-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,24)
InChIKeyXTEOSLQREDNCMN-UHFFFAOYSA-N
MW341.58 g/mol
LogP6.26
Rot. Bonds18

About 4-(dioctylamino)pentanoic acid

4-(dioctylamino)pentanoic acid (PubChem CID 101313470) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 4-(dioctylamino)pentanoic acid.

Molecular Properties

Compound Name4-(dioctylamino)pentanoic acid
PubChem CID101313470
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name4-(dioctylamino)pentanoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(C)CCC(=O)O
InChIInChI=1S/C21H43NO2/c1-4-6-8-10-12-14-18-22(20(3)16-17-21(23)24)19-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,24)
InChIKeyXTEOSLQREDNCMN-UHFFFAOYSA-N
XLogP6.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
4-[di(docosyl)amino]pentanoic acid
CID 101314329
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270
lithium 4-(didodecylamino)pentanoate
CID 101314130
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133
lithium 4-[di(nonyl)amino]pentanoate
CID 101314070
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
sodium 5-[di(pentadecyl)amino]hexanoate
CID 101314546

Frequently Asked Questions

What is the IUPAC name of 4-(dioctylamino)pentanoic acid?
The IUPAC name of 4-(dioctylamino)pentanoic acid (CID 101313470) is 4-(dioctylamino)pentanoic acid.
What is the SMILES notation for 4-(dioctylamino)pentanoic acid?
The canonical SMILES for 4-(dioctylamino)pentanoic acid is CCCCCCCCN(CCCCCCCC)C(C)CCC(=O)O.
What is the InChIKey of 4-(dioctylamino)pentanoic acid?
The InChIKey is XTEOSLQREDNCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-4-6-8-10-12-14-18-22(20(3)16-17-21(23)24)19-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,24).
What are the key properties of 4-(dioctylamino)pentanoic acid?
4-(dioctylamino)pentanoic acid has a molecular weight of 341.58 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctylamino)pentanoic acid is sourced from PubChem (CID 101313470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).