1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C8H12O4 — CID 155821387

IUPAC1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOCC12CC(C(=O)O)(CO1)C2
InChIInChI=1S/C8H12O4/c1-11-5-8-2-7(3-8,4-12-8)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyPNGUVNDNNIMJHW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.27
Rot. Bonds3

About 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 155821387) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID155821387
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOCC12CC(C(=O)O)(CO1)C2
InChIInChI=1S/C8H12O4/c1-11-5-8-2-7(3-8,4-12-8)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyPNGUVNDNNIMJHW-UHFFFAOYSA-N
XLogP0.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 155821387) is 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is COCC12CC(C(=O)O)(CO1)C2.
What is the InChIKey of 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is PNGUVNDNNIMJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-5-8-2-7(3-8,4-12-8)6(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 155821387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).