2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid

C28H43NO5 — CID 67847893

IUPAC2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
SMILESCCCCCC=CCC=CCCCCCCCCOc1cccc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-26-20-18-19-25(22-26)29(23-27(30)31)24-28(32)33/h6-7,9-10,18-20,22H,2-5,8,11-17,21,23-24H2,1H3,(H,30,31)(H,32,33)
InChIKeyUMBFLKAQMPEVDS-UHFFFAOYSA-N
MW473.65 g/mol
LogP6.85
Rot. Bonds21

About 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid

2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid (PubChem CID 67847893) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
PubChem CID67847893
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
SMILESCCCCCC=CCC=CCCCCCCCCOc1cccc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-26-20-18-19-25(22-26)29(23-27(30)31)24-28(32)33/h6-7,9-10,18-20,22H,2-5,8,11-17,21,23-24H2,1H3,(H,30,31)(H,32,33)
InChIKeyUMBFLKAQMPEVDS-UHFFFAOYSA-N
XLogP6.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
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N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride
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2-(3-octoxyphenyl)acetic acid
CID 11975056
methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride
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1,3-dihexadecoxybenzene
CID 12686834
4-dec-3-enoxy-2-methylbenzoic acid
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2-[N-(carboxymethyl)-3-phenoxyanilino]acetic acid
CID 59212023

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid (CID 67847893) is 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid is CCCCCC=CCC=CCCCCCCCCOc1cccc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid?
The InChIKey is UMBFLKAQMPEVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-26-20-18-19-25(22-26)29(23-27(30)31)24-28(32)33/h6-7,9-10,18-20,22H,2-5,8,11-17,21,23-24H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid?
2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid has a molecular weight of 473.65 g/mol, XLogP of 6.85, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid is sourced from PubChem (CID 67847893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).