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

C16H22O4 — CID 20736044

IUPAC2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C1CCCC(=O)O1
InChIInChI=1S/C16H22O4/c1-16(2,13-4-3-5-14(17)19-13)20-15(18)12-9-10-6-7-11(12)8-10/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyRSMJVYFPLAQXLB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds3

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

2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20736044) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20736044
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C1CCCC(=O)O1
InChIInChI=1S/C16H22O4/c1-16(2,13-4-3-5-14(17)19-13)20-15(18)12-9-10-6-7-11(12)8-10/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyRSMJVYFPLAQXLB-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
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-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20736044) is 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(OC(=O)C1CC2C=CC1C2)C1CCCC(=O)O1.
What is the InChIKey of 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RSMJVYFPLAQXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,13-4-3-5-14(17)19-13)20-15(18)12-9-10-6-7-11(12)8-10/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20736044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).