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

C19H24O3 — CID 4257841

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
SMILESCC1(C)C2CC=C(CCOC(=O)COc3ccccc3)C1C2
InChIInChI=1S/C19H24O3/c1-19(2)15-9-8-14(17(19)12-15)10-11-21-18(20)13-22-16-6-4-3-5-7-16/h3-8,15,17H,9-13H2,1-2H3
InChIKeyGTEIQTNJODAUCK-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.99
Rot. Bonds6

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

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate (PubChem CID 4257841) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
PubChem CID4257841
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
SMILESCC1(C)C2CC=C(CCOC(=O)COc3ccccc3)C1C2
InChIInChI=1S/C19H24O3/c1-19(2)15-9-8-14(17(19)12-15)10-11-21-18(20)13-22-16-6-4-3-5-7-16/h3-8,15,17H,9-13H2,1-2H3
InChIKeyGTEIQTNJODAUCK-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
CID 58226290
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
CID 166368741
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 166368753
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
CID 23757243
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3-(dimethylsulfamoyl)-4-methylbenzoate
CID 166368742
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723974
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
CID 118470939
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
[2-(methylamino)-2-oxoethyl] 2-phenoxyacetate
CID 7980270

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate (CID 4257841) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate is CC1(C)C2CC=C(CCOC(=O)COc3ccccc3)C1C2.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate?
The InChIKey is GTEIQTNJODAUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-19(2)15-9-8-14(17(19)12-15)10-11-21-18(20)13-22-16-6-4-3-5-7-16/h3-8,15,17H,9-13H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate?
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate has a molecular weight of 300.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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 2-phenoxyacetate is sourced from PubChem (CID 4257841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).