3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16O5 — CID 23518095

IUPAC3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)OC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C12H16O5/c1-3-6(2)16-12(15)10-8-5-4-7(17-8)9(10)11(13)14/h4-10H,3H2,1-2H3,(H,13,14)
InChIKeyKMYJECFOPRXJPY-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.98
Rot. Bonds4

About 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 23518095) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID23518095
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)OC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C12H16O5/c1-3-6(2)16-12(15)10-8-5-4-7(17-8)9(10)11(13)14/h4-10H,3H2,1-2H3,(H,13,14)
InChIKeyKMYJECFOPRXJPY-UHFFFAOYSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid
CID 121267087
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166639964
(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292277
(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98301253
(1R,2R,3R,4R)-3-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717945
(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124579379
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518049
(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 171689587

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 23518095) is 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(C)OC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KMYJECFOPRXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-6(2)16-12(15)10-8-5-4-7(17-8)9(10)11(13)14/h4-10H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 23518095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).