2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate

C12H16O2 — CID 177295345

IUPAC2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9/h3-5,9-11H,6-7H2,1-2H3/b8-3+
InChIKeyOSBBTJKXBFDHCQ-FPYGCLRLSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate

2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate (PubChem CID 177295345) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate
PubChem CID177295345
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9/h3-5,9-11H,6-7H2,1-2H3/b8-3+
InChIKeyOSBBTJKXBFDHCQ-FPYGCLRLSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate (CID 177295345) is 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate?
The InChIKey is OSBBTJKXBFDHCQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9/h3-5,9-11H,6-7H2,1-2H3/b8-3+.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate?
2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylbut-2-enoate has a molecular weight of 192.26 g/mol, XLogP of 2.46, 2 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-enyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 177295345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).