methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate

C13H14O3 — CID 15786703

IUPACmethyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC#CC12CCC(=O)C(C(=O)OC)(C1)C(=C)C2
InChIInChI=1S/C13H14O3/c1-4-12-6-5-10(14)13(8-12,9(2)7-12)11(15)16-3/h1H,2,5-8H2,3H3
InChIKeyZGNUCZBLTWKHRZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.48
Rot. Bonds1

About methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate

methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate (PubChem CID 15786703) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
PubChem CID15786703
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC#CC12CCC(=O)C(C(=O)OC)(C1)C(=C)C2
InChIInChI=1S/C13H14O3/c1-4-12-6-5-10(14)13(8-12,9(2)7-12)11(15)16-3/h1H,2,5-8H2,3H3
InChIKeyZGNUCZBLTWKHRZ-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

Methyl 5-methyl-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 13929064
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857
methyl (1R,5S)-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 93508931
Ethyl 6-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 14828717
ethyl (1R,5R)-4-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10081786
ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
CID 10585901
ethyl (1S,5S,6R)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
CID 10633558
Methyl 1-(6-heptynoyl)-2-methylenecyclopentanecarboxylate
CID 10776946
ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10822248
cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate
CID 10944374
methyl (1R,5R)-5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 11074845
methyl (1S,3S,5R)-5-methyl-6-methylidene-2-oxo-3-prop-2-enylbicyclo[3.2.1]octane-1-carboxylate
CID 21726715

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate (CID 15786703) is methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate is C#CC12CCC(=O)C(C(=O)OC)(C1)C(=C)C2.
What is the InChIKey of methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is ZGNUCZBLTWKHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-12-6-5-10(14)13(8-12,9(2)7-12)11(15)16-3/h1H,2,5-8H2,3H3.
What are the key properties of methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate?
methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 15786703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).