3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C18H30O4 — CID 58611688

IUPAC3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(C)(C)CCCOCOC1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C18H30O4/c1-4-18(2,3)10-5-11-21-12-22-16-14-8-6-13(7-9-14)15(16)17(19)20/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H,19,20)
InChIKeyFDLJEZDRQUKHAJ-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.86
Rot. Bonds9

About 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 58611688) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID58611688
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(C)(C)CCCOCOC1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C18H30O4/c1-4-18(2,3)10-5-11-21-12-22-16-14-8-6-13(7-9-14)15(16)17(19)20/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H,19,20)
InChIKeyFDLJEZDRQUKHAJ-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 58611688) is 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCC(C)(C)CCCOCOC1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is FDLJEZDRQUKHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-18(2,3)10-5-11-21-12-22-16-14-8-6-13(7-9-14)15(16)17(19)20/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 58611688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).