2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid

C13H22O3 — CID 67017413

IUPAC2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid
SMILESCC(OC(C)C1=CCCC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H22O3/c1-9(16-10(2)12(14)15)11-6-5-7-13(3,4)8-11/h6,9-10H,5,7-8H2,1-4H3,(H,14,15)
InChIKeyDFGOBSHAHMUHBV-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid

2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid (PubChem CID 67017413) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid
PubChem CID67017413
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid
SMILESCC(OC(C)C1=CCCC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H22O3/c1-9(16-10(2)12(14)15)11-6-5-7-13(3,4)8-11/h6,9-10H,5,7-8H2,1-4H3,(H,14,15)
InChIKeyDFGOBSHAHMUHBV-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic 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-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid?
The IUPAC name of 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid (CID 67017413) is 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid.
What is the SMILES notation for 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid?
The canonical SMILES for 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid is CC(OC(C)C1=CCCC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid?
The InChIKey is DFGOBSHAHMUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(16-10(2)12(14)15)11-6-5-7-13(3,4)8-11/h6,9-10H,5,7-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid?
2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]propanoic acid is sourced from PubChem (CID 67017413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).