bicyclo[2.2.1]hept-2-ene;pent-4-enoate

C12H17O2- — CID 86597587

IUPACbicyclo[2.2.1]hept-2-ene;pent-4-enoate
SMILESC1=CC2CCC1C2.C=CCCC(=O)[O-]
InChIInChI=1S/C7H10.C5H8O2/c1-2-7-4-3-6(1)5-7;1-2-3-4-5(6)7/h1-2,6-7H,3-5H2;2H,1,3-4H2,(H,6,7)/p-1
InChIKeyXKGYUCKPOGDEDB-UHFFFAOYSA-M
MW193.27 g/mol
LogP1.67
Rot. Bonds3

About bicyclo[2.2.1]hept-2-ene;pent-4-enoate

bicyclo[2.2.1]hept-2-ene;pent-4-enoate (PubChem CID 86597587) has the molecular formula C12H17O2- and a molecular weight of 193.27 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;pent-4-enoate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;pent-4-enoate
PubChem CID86597587
Molecular FormulaC12H17O2-
Molecular Weight193.27 g/mol
Exact Mass193.12
IUPAC Namebicyclo[2.2.1]hept-2-ene;pent-4-enoate
SMILESC1=CC2CCC1C2.C=CCCC(=O)[O-]
InChIInChI=1S/C7H10.C5H8O2/c1-2-7-4-3-6(1)5-7;1-2-3-4-5(6)7/h1-2,6-7H,3-5H2;2H,1,3-4H2,(H,6,7)/p-1
InChIKeyXKGYUCKPOGDEDB-UHFFFAOYSA-M
XLogP1.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.67
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 bicyclo[2.2.1]hept-2-ene;pent-4-enoate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;pent-4-enoate (CID 86597587) is bicyclo[2.2.1]hept-2-ene;pent-4-enoate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;pent-4-enoate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;pent-4-enoate is C1=CC2CCC1C2.C=CCCC(=O)[O-].
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;pent-4-enoate?
The InChIKey is XKGYUCKPOGDEDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10.C5H8O2/c1-2-7-4-3-6(1)5-7;1-2-3-4-5(6)7/h1-2,6-7H,3-5H2;2H,1,3-4H2,(H,6,7)/p-1.
What are the key properties of bicyclo[2.2.1]hept-2-ene;pent-4-enoate?
bicyclo[2.2.1]hept-2-ene;pent-4-enoate has a molecular weight of 193.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;pent-4-enoate is sourced from PubChem (CID 86597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).