methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate

C16H24O2 — CID 15214779

IUPACmethyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2CCCC(C)(C)[C@]23CC[C@H]1C3
InChIInChI=1S/C16H24O2/c1-15(2)7-4-5-12-9-13(14(17)18-3)11-6-8-16(12,15)10-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+,16-/m0/s1
InChIKeyKXVGGKMDZZTNEJ-OZVIIMIRSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds1

About methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate

methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate (PubChem CID 15214779) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate
PubChem CID15214779
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2CCCC(C)(C)[C@]23CC[C@H]1C3
InChIInChI=1S/C16H24O2/c1-15(2)7-4-5-12-9-13(14(17)18-3)11-6-8-16(12,15)10-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+,16-/m0/s1
InChIKeyKXVGGKMDZZTNEJ-OZVIIMIRSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate?
The IUPAC name of methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate (CID 15214779) is methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate?
The canonical SMILES for methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate is COC(=O)C1=C[C@H]2CCCC(C)(C)[C@]23CC[C@H]1C3.
What is the InChIKey of methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate?
The InChIKey is KXVGGKMDZZTNEJ-OZVIIMIRSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2)7-4-5-12-9-13(14(17)18-3)11-6-8-16(12,15)10-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+,16-/m0/s1.
What are the key properties of methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate?
methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate is sourced from PubChem (CID 15214779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).