methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

C15H22O3 — CID 73223651

IUPACmethyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=C(C)C1CC2(C)C(C)C(=O)C1CC2C(=O)OC
InChIInChI=1S/C15H22O3/c1-8(2)11-7-15(4)9(3)13(16)10(11)6-12(15)14(17)18-5/h9-12H,1,6-7H2,2-5H3
InChIKeyHXZOCZRXBWDKKO-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds2

About methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (PubChem CID 73223651) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
PubChem CID73223651
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=C(C)C1CC2(C)C(C)C(=O)C1CC2C(=O)OC
InChIInChI=1S/C15H22O3/c1-8(2)11-7-15(4)9(3)13(16)10(11)6-12(15)14(17)18-5/h9-12H,1,6-7H2,2-5H3
InChIKeyHXZOCZRXBWDKKO-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
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

methyl (1R,2R,4R,8S)-1-hydroxy-6-methyl-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10704967
cis-methyl (1R,2S)-2-(1-fluoroethenyl)-2-methylcyclopropane-1-carboxylate
CID 11435080
methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
CID 15539261
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 78173699
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (CID 73223651) is methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is C=C(C)C1CC2(C)C(C)C(=O)C1CC2C(=O)OC.
What is the InChIKey of methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HXZOCZRXBWDKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)11-7-15(4)9(3)13(16)10(11)6-12(15)14(17)18-5/h9-12H,1,6-7H2,2-5H3.
What are the key properties of methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 73223651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).