5-(dioctylamino)-2-methylidenepentanoic acid

C22H43NO2 — CID 22725816

IUPAC5-(dioctylamino)-2-methylidenepentanoic acid
SMILESC=C(CCCN(CCCCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C22H43NO2/c1-4-6-8-10-12-14-18-23(19-15-13-11-9-7-5-2)20-16-17-21(3)22(24)25/h3-20H2,1-2H3,(H,24,25)
InChIKeyNEQASBRKSZRIAI-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.43
Rot. Bonds19

About 5-(dioctylamino)-2-methylidenepentanoic acid

5-(dioctylamino)-2-methylidenepentanoic acid (PubChem CID 22725816) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 5-(dioctylamino)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-(dioctylamino)-2-methylidenepentanoic acid
PubChem CID22725816
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name5-(dioctylamino)-2-methylidenepentanoic acid
SMILESC=C(CCCN(CCCCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C22H43NO2/c1-4-6-8-10-12-14-18-23(19-15-13-11-9-7-5-2)20-16-17-21(3)22(24)25/h3-20H2,1-2H3,(H,24,25)
InChIKeyNEQASBRKSZRIAI-UHFFFAOYSA-N
XLogP6.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(dihexylamino)-2-methylidenebutanoic acid
CID 54357423
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-[(diheptylamino)methyl]prop-2-enoic acid
CID 87504555
14-(diethylamino)-2-methylidenetetradecanoic acid
CID 54053311
ethane;2-methylidenehexanoic acid
CID 162072915
4-(didodecylamino)butanoic acid
CID 101313875
2-methylidenehexanoic acid;zinc
CID 174824467
4-(diethylamino)-2-methylidenebutanoic acid;5-(diethylamino)-2-methylidenepentanoic acid
CID 87949068
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586

Frequently Asked Questions

What is the IUPAC name of 5-(dioctylamino)-2-methylidenepentanoic acid?
The IUPAC name of 5-(dioctylamino)-2-methylidenepentanoic acid (CID 22725816) is 5-(dioctylamino)-2-methylidenepentanoic acid.
What is the SMILES notation for 5-(dioctylamino)-2-methylidenepentanoic acid?
The canonical SMILES for 5-(dioctylamino)-2-methylidenepentanoic acid is C=C(CCCN(CCCCCCCC)CCCCCCCC)C(=O)O.
What is the InChIKey of 5-(dioctylamino)-2-methylidenepentanoic acid?
The InChIKey is NEQASBRKSZRIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-4-6-8-10-12-14-18-23(19-15-13-11-9-7-5-2)20-16-17-21(3)22(24)25/h3-20H2,1-2H3,(H,24,25).
What are the key properties of 5-(dioctylamino)-2-methylidenepentanoic acid?
5-(dioctylamino)-2-methylidenepentanoic acid has a molecular weight of 353.59 g/mol, XLogP of 6.43, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dioctylamino)-2-methylidenepentanoic acid is sourced from PubChem (CID 22725816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).