2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H14O4 — CID 126977342

IUPAC2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C9H14O4/c1-12-5-9(8(10)11)4-6-2-3-7(9)13-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyYWNILTHZYRLGRU-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.66
Rot. Bonds3

About 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 126977342) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID126977342
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C9H14O4/c1-12-5-9(8(10)11)4-6-2-3-7(9)13-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyYWNILTHZYRLGRU-UHFFFAOYSA-N
XLogP0.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117100345
2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium
CID 91386154
2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106993107
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425758
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106440871
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83169484
2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425213

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 126977342) is 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COCC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YWNILTHZYRLGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-5-9(8(10)11)4-6-2-3-7(9)13-6/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 126977342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).