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

C19H30O6 — CID 59755554

IUPAC3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCCOCOC1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C19H30O6/c1-4-19(2,3)18(22)24-11-5-10-23-12-25-16-14-8-6-13(7-9-14)15(16)17(20)21/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H,20,21)
InChIKeyILBCLAVIXLKKOL-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.01
Rot. Bonds10

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

3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 59755554) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID59755554
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCCOCOC1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C19H30O6/c1-4-19(2,3)18(22)24-11-5-10-23-12-25-16-14-8-6-13(7-9-14)15(16)17(20)21/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H,20,21)
InChIKeyILBCLAVIXLKKOL-UHFFFAOYSA-N
XLogP3.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.01
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-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 59755554) is 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCC(C)(C)C(=O)OCCCOCOC1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ILBCLAVIXLKKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-4-19(2,3)18(22)24-11-5-10-23-12-25-16-14-8-6-13(7-9-14)15(16)17(20)21/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 354.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 59755554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).