3-(dioctylamino)butanoic acid

C20H41NO2 — CID 101313450

IUPAC3-(dioctylamino)butanoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(C)CC(=O)O
InChIInChI=1S/C20H41NO2/c1-4-6-8-10-12-14-16-21(19(3)18-20(22)23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3,(H,22,23)
InChIKeySUALAHQEONDLBD-UHFFFAOYSA-N
MW327.55 g/mol
LogP5.87
Rot. Bonds17

About 3-(dioctylamino)butanoic acid

3-(dioctylamino)butanoic acid (PubChem CID 101313450) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 3-(dioctylamino)butanoic acid.

Molecular Properties

Compound Name3-(dioctylamino)butanoic acid
PubChem CID101313450
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name3-(dioctylamino)butanoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(C)CC(=O)O
InChIInChI=1S/C20H41NO2/c1-4-6-8-10-12-14-16-21(19(3)18-20(22)23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3,(H,22,23)
InChIKeySUALAHQEONDLBD-UHFFFAOYSA-N
XLogP5.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.87
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

3-[di(icosyl)amino]butanoic acid
CID 101313989
sodium 3-(dioctylamino)butanoate
CID 101313453
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
potassium 3-[di(tetradecyl)amino]butanoate
CID 101313901
potassium 3-(dioctadecylamino)butanoate
CID 101313961
potassium 3-[di(pentadecyl)amino]butanoate
CID 101313916
4-(dioctylamino)pentanoic acid
CID 101313470
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
4-[di(docosyl)amino]pentanoic acid
CID 101314329
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
3-[methyl(pentyl)amino]butanoic acid
CID 43537465

Frequently Asked Questions

What is the IUPAC name of 3-(dioctylamino)butanoic acid?
The IUPAC name of 3-(dioctylamino)butanoic acid (CID 101313450) is 3-(dioctylamino)butanoic acid.
What is the SMILES notation for 3-(dioctylamino)butanoic acid?
The canonical SMILES for 3-(dioctylamino)butanoic acid is CCCCCCCCN(CCCCCCCC)C(C)CC(=O)O.
What is the InChIKey of 3-(dioctylamino)butanoic acid?
The InChIKey is SUALAHQEONDLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-4-6-8-10-12-14-16-21(19(3)18-20(22)23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3,(H,22,23).
What are the key properties of 3-(dioctylamino)butanoic acid?
3-(dioctylamino)butanoic acid has a molecular weight of 327.55 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dioctylamino)butanoic acid is sourced from PubChem (CID 101313450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).