4-(decylamino)dodecanoic acid

C22H45NO2 — CID 19918566

IUPAC4-(decylamino)dodecanoic acid
SMILESCCCCCCCCCCNC(CCCCCCCC)CCC(=O)O
InChIInChI=1S/C22H45NO2/c1-3-5-7-9-11-12-14-16-20-23-21(18-19-22(24)25)17-15-13-10-8-6-4-2/h21,23H,3-20H2,1-2H3,(H,24,25)
InChIKeySSWYOJBDFJUTAR-UHFFFAOYSA-N
MW355.61 g/mol
LogP6.70
Rot. Bonds20

About 4-(decylamino)dodecanoic acid

4-(decylamino)dodecanoic acid (PubChem CID 19918566) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-(decylamino)dodecanoic acid.

Molecular Properties

Compound Name4-(decylamino)dodecanoic acid
PubChem CID19918566
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name4-(decylamino)dodecanoic acid
SMILESCCCCCCCCCCNC(CCCCCCCC)CCC(=O)O
InChIInChI=1S/C22H45NO2/c1-3-5-7-9-11-12-14-16-20-23-21(18-19-22(24)25)17-15-13-10-8-6-4-2/h21,23H,3-20H2,1-2H3,(H,24,25)
InChIKeySSWYOJBDFJUTAR-UHFFFAOYSA-N
XLogP6.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
6-(1-hydroxydecylamino)hexanoic acid
CID 57248490
2-(octadecylamino)pentanedioic acid
CID 18765951
6-(1-hydroxyoctylamino)hexanoic acid
CID 57164493
hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol
CID 90146184
5-[13-(5-hydroxypentylamino)nonadecan-7-ylamino]pentan-1-ol
CID 15272899
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
N-tridecylpentadecan-3-amine
CID 88820168
octadecanoic acid;N-propan-2-ylpentadecan-1-amine
CID 174971030
3-(propylamino)octanoic acid
CID 65236030

Frequently Asked Questions

What is the IUPAC name of 4-(decylamino)dodecanoic acid?
The IUPAC name of 4-(decylamino)dodecanoic acid (CID 19918566) is 4-(decylamino)dodecanoic acid.
What is the SMILES notation for 4-(decylamino)dodecanoic acid?
The canonical SMILES for 4-(decylamino)dodecanoic acid is CCCCCCCCCCNC(CCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-(decylamino)dodecanoic acid?
The InChIKey is SSWYOJBDFJUTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-3-5-7-9-11-12-14-16-20-23-21(18-19-22(24)25)17-15-13-10-8-6-4-2/h21,23H,3-20H2,1-2H3,(H,24,25).
What are the key properties of 4-(decylamino)dodecanoic acid?
4-(decylamino)dodecanoic acid has a molecular weight of 355.61 g/mol, XLogP of 6.70, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(decylamino)dodecanoic acid is sourced from PubChem (CID 19918566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).