1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid

C13H22O4 — CID 69052280

IUPAC1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOCCOCCC1(C(=O)O)CC=CCC1
InChIInChI=1S/C13H22O4/c1-2-16-10-11-17-9-8-13(12(14)15)6-4-3-5-7-13/h3-4H,2,5-11H2,1H3,(H,14,15)
InChIKeyXXWSJDXBYRGNDG-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.24
Rot. Bonds8

About 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid

1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 69052280) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID69052280
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOCCOCCC1(C(=O)O)CC=CCC1
InChIInChI=1S/C13H22O4/c1-2-16-10-11-17-9-8-13(12(14)15)6-4-3-5-7-13/h3-4H,2,5-11H2,1H3,(H,14,15)
InChIKeyXXWSJDXBYRGNDG-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid (CID 69052280) is 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid is CCOCCOCCC1(C(=O)O)CC=CCC1.
What is the InChIKey of 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XXWSJDXBYRGNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-16-10-11-17-9-8-13(12(14)15)6-4-3-5-7-13/h3-4H,2,5-11H2,1H3,(H,14,15).
What are the key properties of 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid?
1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69052280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).