(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate

C13H20O2 — CID 529752

IUPAC(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate
SMILESCCC(=O)OC1C2CC=C(C)C1C2(C)C
InChIInChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3
InChIKeyIRFLZVJYCZYXNP-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds2

About (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate

(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate (PubChem CID 529752) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate.

Molecular Properties

Compound Name(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate
PubChem CID529752
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate
SMILESCCC(=O)OC1C2CC=C(C)C1C2(C)C
InChIInChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3
InChIKeyIRFLZVJYCZYXNP-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
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 (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate?
The IUPAC name of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate (CID 529752) is (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate.
What is the SMILES notation for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate?
The canonical SMILES for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate is CCC(=O)OC1C2CC=C(C)C1C2(C)C.
What is the InChIKey of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate?
The InChIKey is IRFLZVJYCZYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3.
What are the key properties of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate?
(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate is sourced from PubChem (CID 529752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).