1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O3 — CID 12914729

IUPACtert-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(12)8-6-7-4-5-9(8)13-7/h4-5,7-9H,6H2,1-3H3
InChIKeyDXHDZCWHXALEEV-UHFFFAOYSA-N
MW196.24 g/mol
LogP1.40
Rot. Bonds3

About 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12914729) has the molecular formula C11H16O3 and a molecular weight of 196.24 g/mol. Its IUPAC name is tert-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12914729
Molecular FormulaC11H16O3
Molecular Weight196.24 g/mol
Exact Mass196.11
IUPAC Nametert-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(12)8-6-7-4-5-9(8)13-7/h4-5,7-9H,6H2,1-3H3
InChIKeyDXHDZCWHXALEEV-UHFFFAOYSA-N
XLogP1.40
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity275

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hydrothol-191
CID 44148186
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
7-Oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3159375
rac-(1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 9833980

Frequently Asked Questions

What is the IUPAC name of 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12914729) is tert-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1CC2C=CC1O2.
What is the InChIKey of 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DXHDZCWHXALEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)14-10(12)8-6-7-4-5-9(8)13-7/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 196.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12914729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).