(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate

C13H18O2 — CID 118470939

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H18O2/c1-4-12(14)15-8-9-5-6-10-7-11(9)13(10,2)3/h4-5,10-11H,1,6-8H2,2-3H3
InChIKeyLMJYCZCCPJPIJD-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds3

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate (PubChem CID 118470939) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
PubChem CID118470939
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H18O2/c1-4-12(14)15-8-9-5-6-10-7-11(9)13(10,2)3/h4-5,10-11H,1,6-8H2,2-3H3
InChIKeyLMJYCZCCPJPIJD-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate
CID 95173389
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
CID 130925830
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
CID 58226290
1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216507
1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate
CID 91699538
ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
CID 124528714
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium
CID 14634830
4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol
CID 122398303
6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 58426752

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate (CID 118470939) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate is C=CC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate?
The InChIKey is LMJYCZCCPJPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-12(14)15-8-9-5-6-10-7-11(9)13(10,2)3/h4-5,10-11H,1,6-8H2,2-3H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate is sourced from PubChem (CID 118470939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).