(5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H18O4 — CID 68823863

IUPAC(5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)CC(OC(=O)C2CC3C=CC2C3)C(=O)O1
InChIInChI=1S/C14H18O4/c1-14(2)7-11(13(16)18-14)17-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3
InChIKeyQCKKNNGTURFYHE-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.84
Rot. Bonds2

About (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 68823863) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID68823863
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)CC(OC(=O)C2CC3C=CC2C3)C(=O)O1
InChIInChI=1S/C14H18O4/c1-14(2)7-11(13(16)18-14)17-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3
InChIKeyQCKKNNGTURFYHE-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.84
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 (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 68823863) is (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)CC(OC(=O)C2CC3C=CC2C3)C(=O)O1.
What is the InChIKey of (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QCKKNNGTURFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2)7-11(13(16)18-14)17-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3.
What are the key properties of (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 68823863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).