(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate

C7H8O2 — CID 118500807

IUPAC(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate
SMILESCC(=O)OC12C=C1C2C
InChIInChI=1S/C7H8O2/c1-4-6-3-7(4,6)9-5(2)8/h3-4H,1-2H3
InChIKeyNNQGNSJSBHRZGX-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.88
Rot. Bonds1

About (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate

(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate (PubChem CID 118500807) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate.

Molecular Properties

Compound Name(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate
PubChem CID118500807
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate
SMILESCC(=O)OC12C=C1C2C
InChIInChI=1S/C7H8O2/c1-4-6-3-7(4,6)9-5(2)8/h3-4H,1-2H3
InChIKeyNNQGNSJSBHRZGX-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate?
The IUPAC name of (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate (CID 118500807) is (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate.
What is the SMILES notation for (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate?
The canonical SMILES for (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate is CC(=O)OC12C=C1C2C.
What is the InChIKey of (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate?
The InChIKey is NNQGNSJSBHRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-4-6-3-7(4,6)9-5(2)8/h3-4H,1-2H3.
What are the key properties of (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate?
(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate has a molecular weight of 124.14 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate is sourced from PubChem (CID 118500807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).