[2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate

C14H18O4 — CID 18761072

IUPAC[2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate
SMILESCC(=O)OC(C1CCOC1=O)C1CC2C=CC1C2
InChIInChI=1S/C14H18O4/c1-8(15)18-13(11-4-5-17-14(11)16)12-7-9-2-3-10(12)6-9/h2-3,9-13H,4-7H2,1H3
InChIKeyCZBBOCJKYKDRMV-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.69
Rot. Bonds3

About [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate

[2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate (PubChem CID 18761072) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate.

Molecular Properties

Compound Name[2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate
PubChem CID18761072
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate
SMILESCC(=O)OC(C1CCOC1=O)C1CC2C=CC1C2
InChIInChI=1S/C14H18O4/c1-8(15)18-13(11-4-5-17-14(11)16)12-7-9-2-3-10(12)6-9/h2-3,9-13H,4-7H2,1H3
InChIKeyCZBBOCJKYKDRMV-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate?
The IUPAC name of [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate (CID 18761072) is [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate.
What is the SMILES notation for [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate?
The canonical SMILES for [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate is CC(=O)OC(C1CCOC1=O)C1CC2C=CC1C2.
What is the InChIKey of [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate?
The InChIKey is CZBBOCJKYKDRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(15)18-13(11-4-5-17-14(11)16)12-7-9-2-3-10(12)6-9/h2-3,9-13H,4-7H2,1H3.
What are the key properties of [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate?
[2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bicyclo[2.2.1]hept-5-enyl-(2-oxooxolan-3-yl)methyl] acetate is sourced from PubChem (CID 18761072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).