2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C12H16O3 — CID 141058861

IUPAC2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C12C=CC=CC1O2
InChIInChI=1S/C12H16O3/c1-4-11(2,3)15-10(13)12-8-6-5-7-9(12)14-12/h5-9H,4H2,1-3H3
InChIKeyPTXZREVUSXKDMK-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.98
Rot. Bonds3

About 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 141058861) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID141058861
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C12C=CC=CC1O2
InChIInChI=1S/C12H16O3/c1-4-11(2,3)15-10(13)12-8-6-5-7-9(12)14-12/h5-9H,4H2,1-3H3
InChIKeyPTXZREVUSXKDMK-UHFFFAOYSA-N
XLogP1.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
methyl (1R,6S)-2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 15507809
Methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 24851551
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-6-methyl-, diethyl ester
CID 565728

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 141058861) is 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is CCC(C)(C)OC(=O)C12C=CC=CC1O2.
What is the InChIKey of 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is PTXZREVUSXKDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-11(2,3)15-10(13)12-8-6-5-7-9(12)14-12/h5-9H,4H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 141058861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).