2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H22O4 — CID 103017588

IUPAC2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(C)(C)CCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C13H22O4/c1-12(2,16-3)6-7-13(11(14)15)8-9-4-5-10(13)17-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyCYBIQHNMEDUILI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.21
Rot. Bonds5

About 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 103017588) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID103017588
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(C)(C)CCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C13H22O4/c1-12(2,16-3)6-7-13(11(14)15)8-9-4-5-10(13)17-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyCYBIQHNMEDUILI-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 103017588) is 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COC(C)(C)CCC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CYBIQHNMEDUILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,16-3)6-7-13(11(14)15)8-9-4-5-10(13)17-9/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 103017588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).