1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid

C15H22O3 — CID 22619029

IUPAC1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid
SMILESCCC1C2C=CC(O2)C1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H22O3/c1-2-10-11-6-7-12(18-11)13(10)15(14(16)17)8-4-3-5-9-15/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyUTFVDQKYGQLOPD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.00
Rot. Bonds3

About 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid

1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 22619029) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid
PubChem CID22619029
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid
SMILESCCC1C2C=CC(O2)C1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H22O3/c1-2-10-11-6-7-12(18-11)13(10)15(14(16)17)8-4-3-5-9-15/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyUTFVDQKYGQLOPD-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic 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 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid (CID 22619029) is 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid is CCC1C2C=CC(O2)C1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is UTFVDQKYGQLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-10-11-6-7-12(18-11)13(10)15(14(16)17)8-4-3-5-9-15/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid?
1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22619029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).