4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid

C15H22O4 — CID 174974555

IUPAC4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
SMILESO=C(O)C1(CCC2CCCCC2)CCC2OC23OC13
InChIInChI=1S/C15H22O4/c16-13(17)14(8-6-10-4-2-1-3-5-10)9-7-11-15(18-11)12(14)19-15/h10-12H,1-9H2,(H,16,17)
InChIKeyVYDLOWMMKIPJHD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.71
Rot. Bonds4

About 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid

4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid (PubChem CID 174974555) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
PubChem CID174974555
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
SMILESO=C(O)C1(CCC2CCCCC2)CCC2OC23OC13
InChIInChI=1S/C15H22O4/c16-13(17)14(8-6-10-4-2-1-3-5-10)9-7-11-15(18-11)12(14)19-15/h10-12H,1-9H2,(H,16,17)
InChIKeyVYDLOWMMKIPJHD-UHFFFAOYSA-N
XLogP2.71
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
The IUPAC name of 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid (CID 174974555) is 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid.
What is the SMILES notation for 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
The canonical SMILES for 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid is O=C(O)C1(CCC2CCCCC2)CCC2OC23OC13.
What is the InChIKey of 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
The InChIKey is VYDLOWMMKIPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c16-13(17)14(8-6-10-4-2-1-3-5-10)9-7-11-15(18-11)12(14)19-15/h10-12H,1-9H2,(H,16,17).
What are the key properties of 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid?
4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid is sourced from PubChem (CID 174974555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).