(6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H18O4 — CID 20736084

IUPAC(6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1CCCC(COC(=O)C2CC3C=CC2C3)O1
InChIInChI=1S/C14H18O4/c15-13-3-1-2-11(18-13)8-17-14(16)12-7-9-4-5-10(12)6-9/h4-5,9-12H,1-3,6-8H2
InChIKeyRPONNEPOBUWLOD-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.84
Rot. Bonds3

About (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20736084) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20736084
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1CCCC(COC(=O)C2CC3C=CC2C3)O1
InChIInChI=1S/C14H18O4/c15-13-3-1-2-11(18-13)8-17-14(16)12-7-9-4-5-10(12)6-9/h4-5,9-12H,1-3,6-8H2
InChIKeyRPONNEPOBUWLOD-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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 (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20736084) is (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1CCCC(COC(=O)C2CC3C=CC2C3)O1.
What is the InChIKey of (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RPONNEPOBUWLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-13-3-1-2-11(18-13)8-17-14(16)12-7-9-4-5-10(12)6-9/h4-5,9-12H,1-3,6-8H2.
What are the key properties of (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20736084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).