3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18O6 — CID 22084486

IUPAC3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(CO)COC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C13H18O6/c1-13(2,5-14)6-18-12(17)10-8-4-3-7(19-8)9(10)11(15)16/h3-4,7-10,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyMEESMTAGVCUKES-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.20
Rot. Bonds5

About 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22084486) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22084486
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(CO)COC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C13H18O6/c1-13(2,5-14)6-18-12(17)10-8-4-3-7(19-8)9(10)11(15)16/h3-4,7-10,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyMEESMTAGVCUKES-UHFFFAOYSA-N
XLogP0.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22084486) is 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(CO)COC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MEESMTAGVCUKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(2,5-14)6-18-12(17)10-8-4-3-7(19-8)9(10)11(15)16/h3-4,7-10,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22084486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).