3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C18H28O6 — CID 58756251

IUPAC3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOCOC1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C18H28O6/c1-4-18(2,3)17(21)23-10-9-22-11-24-15-13-7-5-12(6-8-13)14(15)16(19)20/h5,7,12-15H,4,6,8-11H2,1-3H3,(H,19,20)
InChIKeyYSENOXQLVBRTLG-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.62
Rot. Bonds9

About 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 58756251) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID58756251
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOCOC1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C18H28O6/c1-4-18(2,3)17(21)23-10-9-22-11-24-15-13-7-5-12(6-8-13)14(15)16(19)20/h5,7,12-15H,4,6,8-11H2,1-3H3,(H,19,20)
InChIKeyYSENOXQLVBRTLG-UHFFFAOYSA-N
XLogP2.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 58756251) is 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCC(C)(C)C(=O)OCCOCOC1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is YSENOXQLVBRTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-18(2,3)17(21)23-10-9-22-11-24-15-13-7-5-12(6-8-13)14(15)16(19)20/h5,7,12-15H,4,6,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 58756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).