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

C14H22O2 — CID 170308239

IUPAC2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C14H22O2/c1-3-4-5-10(2)14(15)16-13-9-11-6-7-12(13)8-11/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyRATIMSLZDBUGEZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds5

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

2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate (PubChem CID 170308239) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate
PubChem CID170308239
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C14H22O2/c1-3-4-5-10(2)14(15)16-13-9-11-6-7-12(13)8-11/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyRATIMSLZDBUGEZ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
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 2-methylhexanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate (CID 170308239) is 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate is CCCCC(C)C(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate?
The InChIKey is RATIMSLZDBUGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-10(2)14(15)16-13-9-11-6-7-12(13)8-11/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate?
2-bicyclo[2.2.1]hept-5-enyl 2-methylhexanoate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 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-enyl 2-methylhexanoate is sourced from PubChem (CID 170308239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).