2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H24O4 — CID 20736047

IUPAC2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C1CCCCC(=O)O1
InChIInChI=1S/C17H24O4/c1-17(2,14-5-3-4-6-15(18)20-14)21-16(19)13-10-11-7-8-12(13)9-11/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyWBOVGOYUMSXLIV-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds3

About 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20736047) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20736047
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C1CCCCC(=O)O1
InChIInChI=1S/C17H24O4/c1-17(2,14-5-3-4-6-15(18)20-14)21-16(19)13-10-11-7-8-12(13)9-11/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyWBOVGOYUMSXLIV-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
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-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20736047) is 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(OC(=O)C1CC2C=CC1C2)C1CCCCC(=O)O1.
What is the InChIKey of 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WBOVGOYUMSXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,14-5-3-4-6-15(18)20-14)21-16(19)13-10-11-7-8-12(13)9-11/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20736047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).