2-bicyclo[2.2.1]hept-5-enyl pentanoate

C12H18O2 — CID 14090509

IUPAC2-bicyclo[2.2.1]hept-5-enyl pentanoate
SMILESCCCCC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C12H18O2/c1-2-3-4-12(13)14-11-8-9-5-6-10(11)7-9/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyNWIXRHXFMJZBLX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enyl pentanoate

2-bicyclo[2.2.1]hept-5-enyl pentanoate (PubChem CID 14090509) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl pentanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl pentanoate
PubChem CID14090509
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl pentanoate
SMILESCCCCC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C12H18O2/c1-2-3-4-12(13)14-11-8-9-5-6-10(11)7-9/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyNWIXRHXFMJZBLX-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
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-enyl pentanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl pentanoate (CID 14090509) is 2-bicyclo[2.2.1]hept-5-enyl pentanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl pentanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl pentanoate is CCCCC(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl pentanoate?
The InChIKey is NWIXRHXFMJZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-12(13)14-11-8-9-5-6-10(11)7-9/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl pentanoate?
2-bicyclo[2.2.1]hept-5-enyl pentanoate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 4 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 pentanoate is sourced from PubChem (CID 14090509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).