2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate

C14H22O2 — CID 15703324

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate
SMILESCCC(=O)OCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h5,11-12H,4,6-9H2,1-3H3
InChIKeyUHQXDKLOMGZPJS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds4

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate (PubChem CID 15703324) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate
PubChem CID15703324
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate
SMILESCCC(=O)OCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h5,11-12H,4,6-9H2,1-3H3
InChIKeyUHQXDKLOMGZPJS-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate (CID 15703324) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate is CCC(=O)OCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate?
The InChIKey is UHQXDKLOMGZPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h5,11-12H,4,6-9H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate?
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl propanoate is sourced from PubChem (CID 15703324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).