2-(octadecylideneamino)acetic acid

C20H39NO2 — CID 54460044

IUPAC2-(octadecylideneamino)acetic acid
SMILESCCCCCCCCCCCCCCCCC/C=N/CC(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h18H,2-17,19H2,1H3,(H,22,23)/b21-18+
InChIKeyXAZIUXGCKKLYIT-DYTRJAOYSA-N
MW325.54 g/mol
LogP6.40
Rot. Bonds18

About 2-(octadecylideneamino)acetic acid

2-(octadecylideneamino)acetic acid (PubChem CID 54460044) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-(octadecylideneamino)acetic acid.

Molecular Properties

Compound Name2-(octadecylideneamino)acetic acid
PubChem CID54460044
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-(octadecylideneamino)acetic acid
SMILESCCCCCCCCCCCCCCCCC/C=N/CC(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h18H,2-17,19H2,1H3,(H,22,23)/b21-18+
InChIKeyXAZIUXGCKKLYIT-DYTRJAOYSA-N
XLogP6.40
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(octadecylideneamino)acetic acid?
The IUPAC name of 2-(octadecylideneamino)acetic acid (CID 54460044) is 2-(octadecylideneamino)acetic acid.
What is the SMILES notation for 2-(octadecylideneamino)acetic acid?
The canonical SMILES for 2-(octadecylideneamino)acetic acid is CCCCCCCCCCCCCCCCC/C=N/CC(=O)O.
What is the InChIKey of 2-(octadecylideneamino)acetic acid?
The InChIKey is XAZIUXGCKKLYIT-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h18H,2-17,19H2,1H3,(H,22,23)/b21-18+.
What are the key properties of 2-(octadecylideneamino)acetic acid?
2-(octadecylideneamino)acetic acid has a molecular weight of 325.54 g/mol, XLogP of 6.40, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecylideneamino)acetic acid is sourced from PubChem (CID 54460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).