2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid

C18H35NO3 — CID 139309073

IUPAC2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid
SMILESCCCCCCCC/C(CCCCCCC)=N/OCC(=O)O
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-11-13-15-17(19-22-16-18(20)21)14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,20,21)/b19-17+
InChIKeyAYYJAWALTKAXJR-HTXNQAPBSA-N
MW313.48 g/mol
LogP5.55
Rot. Bonds16

About 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid

2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid (PubChem CID 139309073) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid
PubChem CID139309073
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid
SMILESCCCCCCCC/C(CCCCCCC)=N/OCC(=O)O
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-11-13-15-17(19-22-16-18(20)21)14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,20,21)/b19-17+
InChIKeyAYYJAWALTKAXJR-HTXNQAPBSA-N
XLogP5.55
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(heptan-2-ylideneamino)oxyacetic acid
CID 80558488
CID 87141446
CID 87141446
alumane;tridecanoic acid
CID 174847518
bis(butanedioic acid);decane
CID 159628544
2-nonanoyloxyacetic acid
CID 19734907
2-(pentan-2-ylideneamino)oxyacetic acid
CID 77013180
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
decanedioic acid;dodecane
CID 159822517

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid (CID 139309073) is 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid is CCCCCCCC/C(CCCCCCC)=N/OCC(=O)O.
What is the InChIKey of 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid?
The InChIKey is AYYJAWALTKAXJR-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-5-7-9-11-13-15-17(19-22-16-18(20)21)14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,20,21)/b19-17+.
What are the key properties of 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid?
2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid has a molecular weight of 313.48 g/mol, XLogP of 5.55, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid is sourced from PubChem (CID 139309073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).