3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16O5 — CID 20686266

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2,3)17-11(15)9-7-5-4-6(16-7)8(9)10(13)14/h4-9H,1-3H3,(H,13,14)
InChIKeyQRYSYYZRSXXNGW-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.98
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 20686266) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID20686266
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2,3)17-11(15)9-7-5-4-6(16-7)8(9)10(13)14/h4-9H,1-3H3,(H,13,14)
InChIKeyQRYSYYZRSXXNGW-UHFFFAOYSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydrothol-191
CID 44148186
3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
CID 98484
exo-5,6-Dehydronorcantharidin
CID 513915
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
Disodium 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate, (endo,endo)-
CID 92226
Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
rac-(1R,2R,4R)-7-oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid
CID 11890825
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 20686266) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QRYSYYZRSXXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2,3)17-11(15)9-7-5-4-6(16-7)8(9)10(13)14/h4-9H,1-3H3,(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 20686266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).