3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H14O3 — CID 144845988

IUPAC3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H14O3/c1-2-5-6-3-4-7(12-6)8(5)9(10)11/h5-8H,2-4H2,1H3,(H,10,11)
InChIKeySDZOUUJIHJLVNV-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.27
Rot. Bonds2

About 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 144845988) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID144845988
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H14O3/c1-2-5-6-3-4-7(12-6)8(5)9(10)11/h5-8H,2-4H2,1H3,(H,10,11)
InChIKeySDZOUUJIHJLVNV-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297201
(1S,2R,3S,4R)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922867
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54541491
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54300020
(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50930146
(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid
CID 130834786
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 144845988) is 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCC1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SDZOUUJIHJLVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-5-6-3-4-7(12-6)8(5)9(10)11/h5-8H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 144845988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).