methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate

C14H20O3 — CID 102046857

IUPACmethyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate
SMILESC=C1CCC[C@@]2(C(=O)OC)CCCC[C@@H]1C2=O
InChIInChI=1S/C14H20O3/c1-10-6-5-9-14(13(16)17-2)8-4-3-7-11(10)12(14)15/h11H,1,3-9H2,2H3/t11-,14-/m0/s1
InChIKeyJFBDHYKSMZDWSP-FZMZJTMJSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds1

About methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate

methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate (PubChem CID 102046857) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate
PubChem CID102046857
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate
SMILESC=C1CCC[C@@]2(C(=O)OC)CCCC[C@@H]1C2=O
InChIInChI=1S/C14H20O3/c1-10-6-5-9-14(13(16)17-2)8-4-3-7-11(10)12(14)15/h11H,1,3-9H2,2H3/t11-,14-/m0/s1
InChIKeyJFBDHYKSMZDWSP-FZMZJTMJSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
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'}

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Related Compounds

Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223
methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 15358061
methyl (1R,6S)-5-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
CID 49793411
Methyl 1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 102188461
methyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 102266947
ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 134900234
propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134966619
Methyl 1-(2-methylprop-2-enyl)-2-oxocyclododecane-1-carboxylate
CID 131846849
Methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate
CID 54351425
methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
CID 10584475
Methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate
CID 10633805
Trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate
CID 10660694

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate?
The IUPAC name of methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate (CID 102046857) is methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate is C=C1CCC[C@@]2(C(=O)OC)CCCC[C@@H]1C2=O.
What is the InChIKey of methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate?
The InChIKey is JFBDHYKSMZDWSP-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-6-5-9-14(13(16)17-2)8-4-3-7-11(10)12(14)15/h11H,1,3-9H2,2H3/t11-,14-/m0/s1.
What are the key properties of methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate?
methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate is sourced from PubChem (CID 102046857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).