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

C11H14O3 — CID 141311483

IUPACbutyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C12C=CC=CC1O2
InChIInChI=1S/C11H14O3/c1-2-3-8-13-10(12)11-7-5-4-6-9(11)14-11/h4-7,9H,2-3,8H2,1H3
InChIKeyZOAPWMZXGXKNJP-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.59
Rot. Bonds4

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

butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 141311483) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID141311483
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namebutyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C12C=CC=CC1O2
InChIInChI=1S/C11H14O3/c1-2-3-8-13-10(12)11-7-5-4-6-9(11)14-11/h4-7,9H,2-3,8H2,1H3
InChIKeyZOAPWMZXGXKNJP-UHFFFAOYSA-N
XLogP1.59
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 141311483) is butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is CCCCOC(=O)C12C=CC=CC1O2.
What is the InChIKey of butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is ZOAPWMZXGXKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-8-13-10(12)11-7-5-4-6-9(11)14-11/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 141311483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).