2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid

C28H48O4 — CID 174802607

IUPAC2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OCC)(C(=O)O)C(C)Oc1ccccc1
InChIInChI=1S/C28H48O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(27(29)30,31-5-2)25(3)32-26-22-19-18-20-23-26/h18-20,22-23,25H,4-17,21,24H2,1-3H3,(H,29,30)
InChIKeyDOYVTZVQDIRVSH-UHFFFAOYSA-N
MW448.69 g/mol
LogP8.19
Rot. Bonds21

About 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid

2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid (PubChem CID 174802607) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid
PubChem CID174802607
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OCC)(C(=O)O)C(C)Oc1ccccc1
InChIInChI=1S/C28H48O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(27(29)30,31-5-2)25(3)32-26-22-19-18-20-23-26/h18-20,22-23,25H,4-17,21,24H2,1-3H3,(H,29,30)
InChIKeyDOYVTZVQDIRVSH-UHFFFAOYSA-N
XLogP8.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-ethyl-2-hexylbutanedioic acid
CID 87447391
2-ethoxy-2-(2-phenoxyethyl)nonanoic acid
CID 151537515
2-(2-ethoxyethoxy)-2-phenoxyundecanoic acid
CID 122610864
2-phenyl-2-propan-2-yloctadecanoic acid
CID 159693537
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
2-(1-phenoxyethoxy)undecan-2-ol
CID 175233891
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
ethyl 2-phenoxydecanoate
CID 101000092
2-nonyl-2-phenylpropanedioic acid
CID 70554602
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
decan-2-yloxybenzene
CID 12838331

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid?
The IUPAC name of 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid (CID 174802607) is 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid.
What is the SMILES notation for 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid?
The canonical SMILES for 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(OCC)(C(=O)O)C(C)Oc1ccccc1.
What is the InChIKey of 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid?
The InChIKey is DOYVTZVQDIRVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(27(29)30,31-5-2)25(3)32-26-22-19-18-20-23-26/h18-20,22-23,25H,4-17,21,24H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid?
2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid has a molecular weight of 448.69 g/mol, XLogP of 8.19, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid is sourced from PubChem (CID 174802607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).