2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid

C26H43NO4 — CID 10410632

IUPAC2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid
SMILESCCCCCCCCCCCCCCCCOc1cccc(/C(C)=N/OCC(=O)O)c1
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30-25-19-17-18-24(21-25)23(2)27-31-22-26(28)29/h17-19,21H,3-16,20,22H2,1-2H3,(H,28,29)/b27-23+
InChIKeyRMHDOQZCZJWOJE-SLEBQGDGSA-N
MW433.63 g/mol
LogP7.37
Rot. Bonds20

About 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid

2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid (PubChem CID 10410632) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid
PubChem CID10410632
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid
SMILESCCCCCCCCCCCCCCCCOc1cccc(/C(C)=N/OCC(=O)O)c1
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30-25-19-17-18-24(21-25)23(2)27-31-22-26(28)29/h17-19,21H,3-16,20,22H2,1-2H3,(H,28,29)/b27-23+
InChIKeyRMHDOQZCZJWOJE-SLEBQGDGSA-N
XLogP7.37
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[1-(3-decoxyphenyl)ethylidene]hydroxylamine
CID 76999592
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-tetradecoxybenzoate
CID 168826216
methyl 3-octoxybenzoate
CID 72706029
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
3-hexoxybenzohydrazide
CID 54793158
3-heptoxybenzohydrazide
CID 54793165
2-(3-octoxyphenyl)acetic acid
CID 11975056
3-pentoxybenzohydrazide
CID 54793157
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid (CID 10410632) is 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid is CCCCCCCCCCCCCCCCOc1cccc(/C(C)=N/OCC(=O)O)c1.
What is the InChIKey of 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid?
The InChIKey is RMHDOQZCZJWOJE-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30-25-19-17-18-24(21-25)23(2)27-31-22-26(28)29/h17-19,21H,3-16,20,22H2,1-2H3,(H,28,29)/b27-23+.
What are the key properties of 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid?
2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid has a molecular weight of 433.63 g/mol, XLogP of 7.37, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid is sourced from PubChem (CID 10410632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).