methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate

C16H22O3 — CID 14807174

IUPACmethyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
SMILESC=C1C(=O)CC2C3CCC(C(=O)OC)C12CC3(C)C
InChIInChI=1S/C16H22O3/c1-9-13(17)7-12-10-5-6-11(14(18)19-4)16(9,12)8-15(10,2)3/h10-12H,1,5-8H2,2-4H3
InChIKeyGSIXJGGFGLGVPF-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.75
Rot. Bonds1

About methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate

methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate (PubChem CID 14807174) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
PubChem CID14807174
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
SMILESC=C1C(=O)CC2C3CCC(C(=O)OC)C12CC3(C)C
InChIInChI=1S/C16H22O3/c1-9-13(17)7-12-10-5-6-11(14(18)19-4)16(9,12)8-15(10,2)3/h10-12H,1,5-8H2,2-4H3
InChIKeyGSIXJGGFGLGVPF-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate with MolForge

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Related Compounds

Terrecyclic acid A
CID 14807158
(1S,5R,6S,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 14807156
methyl (1R,5S,6S,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 23247890
11,11-Dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 5148579
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
(-)-Terrecyclic acid A
CID 339487
9-(Hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
CID 162983339
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
(3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
CID 128477
(1R,5S,6S,9S)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
CID 101985611
(1R,5R,6R,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 162890193
(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
CID 162983340

Frequently Asked Questions

What is the IUPAC name of methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate?
The IUPAC name of methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate (CID 14807174) is methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate.
What is the SMILES notation for methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate?
The canonical SMILES for methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate is C=C1C(=O)CC2C3CCC(C(=O)OC)C12CC3(C)C.
What is the InChIKey of methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate?
The InChIKey is GSIXJGGFGLGVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-13(17)7-12-10-5-6-11(14(18)19-4)16(9,12)8-15(10,2)3/h10-12H,1,5-8H2,2-4H3.
What are the key properties of methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate?
methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate is sourced from PubChem (CID 14807174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).