methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate

C14H18O2 — CID 13082513

IUPACmethyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
SMILESCOC(=O)c1cc2ccc1CCCCCC2
InChIInChI=1S/C14H18O2/c1-16-14(15)13-10-11-6-4-2-3-5-7-12(13)9-8-11/h8-10H,2-7H2,1H3
InChIKeyAJPWTKUYYMVVCL-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.13
Rot. Bonds1

About methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate

methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate (PubChem CID 13082513) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
PubChem CID13082513
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
SMILESCOC(=O)c1cc2ccc1CCCCCC2
InChIInChI=1S/C14H18O2/c1-16-14(15)13-10-11-6-4-2-3-5-7-12(13)9-8-11/h8-10H,2-7H2,1H3
InChIKeyAJPWTKUYYMVVCL-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 4200703
dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
CID 633563
methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
CID 101083824
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
CID 54181784
methyl 6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-3-carboxylate
CID 101416291
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
methyl 2-(tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbonylamino)acetate
CID 169198288
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate
CID 139628561

Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate?
The IUPAC name of methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate (CID 13082513) is methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate.
What is the SMILES notation for methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate?
The canonical SMILES for methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate is COC(=O)c1cc2ccc1CCCCCC2.
What is the InChIKey of methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate?
The InChIKey is AJPWTKUYYMVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-16-14(15)13-10-11-6-4-2-3-5-7-12(13)9-8-11/h8-10H,2-7H2,1H3.
What are the key properties of methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate?
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate is sourced from PubChem (CID 13082513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).