2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate

C25H36O2 — CID 139357211

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC2CC3C=CC2C3)cc(C(C)(C)C)c1
InChIInChI=1S/C25H36O2/c1-24(2,3)21-13-18(14-22(15-21)25(4,5)6)8-10-23(26)27-16-20-12-17-7-9-19(20)11-17/h7,9,13-15,17,19-20H,8,10-12,16H2,1-6H3
InChIKeyUMZPSZAOUJEUNR-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.97
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate

2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate (PubChem CID 139357211) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate
PubChem CID139357211
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC2CC3C=CC2C3)cc(C(C)(C)C)c1
InChIInChI=1S/C25H36O2/c1-24(2,3)21-13-18(14-22(15-21)25(4,5)6)8-10-23(26)27-16-20-12-17-7-9-19(20)11-17/h7,9,13-15,17,19-20H,8,10-12,16H2,1-6H3
InChIKeyUMZPSZAOUJEUNR-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate (CID 139357211) is 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCC2CC3C=CC2C3)cc(C(C)(C)C)c1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate?
The InChIKey is UMZPSZAOUJEUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-24(2,3)21-13-18(14-22(15-21)25(4,5)6)8-10-23(26)27-16-20-12-17-7-9-19(20)11-17/h7,9,13-15,17,19-20H,8,10-12,16H2,1-6H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate has a molecular weight of 368.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate is sourced from PubChem (CID 139357211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).