2-ethoxy-2-(4-nonylphenoxy)acetic acid

C19H30O4 — CID 100952243

IUPAC2-ethoxy-2-(4-nonylphenoxy)acetic acid
SMILESCCCCCCCCCc1ccc(OC(OCC)C(=O)O)cc1
InChIInChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-16-12-14-17(15-13-16)23-19(18(20)21)22-4-2/h12-15,19H,3-11H2,1-2H3,(H,20,21)
InChIKeyYMOAEOPBZRHWRW-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.81
Rot. Bonds13

About 2-ethoxy-2-(4-nonylphenoxy)acetic acid

2-ethoxy-2-(4-nonylphenoxy)acetic acid (PubChem CID 100952243) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-ethoxy-2-(4-nonylphenoxy)acetic acid.

Molecular Properties

Compound Name2-ethoxy-2-(4-nonylphenoxy)acetic acid
PubChem CID100952243
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-ethoxy-2-(4-nonylphenoxy)acetic acid
SMILESCCCCCCCCCc1ccc(OC(OCC)C(=O)O)cc1
InChIInChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-16-12-14-17(15-13-16)23-19(18(20)21)22-4-2/h12-15,19H,3-11H2,1-2H3,(H,20,21)
InChIKeyYMOAEOPBZRHWRW-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-ethoxy-2-(4-nonylphenoxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(4-nonylphenoxy)acetic acid?
The IUPAC name of 2-ethoxy-2-(4-nonylphenoxy)acetic acid (CID 100952243) is 2-ethoxy-2-(4-nonylphenoxy)acetic acid.
What is the SMILES notation for 2-ethoxy-2-(4-nonylphenoxy)acetic acid?
The canonical SMILES for 2-ethoxy-2-(4-nonylphenoxy)acetic acid is CCCCCCCCCc1ccc(OC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-2-(4-nonylphenoxy)acetic acid?
The InChIKey is YMOAEOPBZRHWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-16-12-14-17(15-13-16)23-19(18(20)21)22-4-2/h12-15,19H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 2-ethoxy-2-(4-nonylphenoxy)acetic acid?
2-ethoxy-2-(4-nonylphenoxy)acetic acid has a molecular weight of 322.45 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(4-nonylphenoxy)acetic acid is sourced from PubChem (CID 100952243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).