(4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H20O4 — CID 556688

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)COC(=O)C1OC(=O)C1CC2C=CC1(C)C2
InChIInChI=1S/C15H20O4/c1-14(2)8-18-13(17)11(14)19-12(16)10-6-9-4-5-15(10,3)7-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyAFUIFTGRYCPQHQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.08
Rot. Bonds2

About (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 556688) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID556688
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)COC(=O)C1OC(=O)C1CC2C=CC1(C)C2
InChIInChI=1S/C15H20O4/c1-14(2)8-18-13(17)11(14)19-12(16)10-6-9-4-5-15(10,3)7-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyAFUIFTGRYCPQHQ-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.08
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 (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 556688) is (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)COC(=O)C1OC(=O)C1CC2C=CC1(C)C2.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AFUIFTGRYCPQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2)8-18-13(17)11(14)19-12(16)10-6-9-4-5-15(10,3)7-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 556688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).