methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate

C17H24O2 — CID 21339970

IUPACmethyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESCOC(=O)CC1(C)C(C)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O2/c1-9-12-7-13(17(9,2)8-14(18)19-3)16-11-5-4-10(6-11)15(12)16/h4-5,9-13,15-16H,6-8H2,1-3H3
InChIKeyDBNXCVPQZCBZSZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.28
Rot. Bonds2

About methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate

methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (PubChem CID 21339970) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
PubChem CID21339970
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namemethyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESCOC(=O)CC1(C)C(C)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O2/c1-9-12-7-13(17(9,2)8-14(18)19-3)16-11-5-4-10(6-11)15(12)16/h4-5,9-13,15-16H,6-8H2,1-3H3
InChIKeyDBNXCVPQZCBZSZ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The IUPAC name of methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (CID 21339970) is methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.
What is the SMILES notation for methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The canonical SMILES for methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is COC(=O)CC1(C)C(C)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The InChIKey is DBNXCVPQZCBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-9-12-7-13(17(9,2)8-14(18)19-3)16-11-5-4-10(6-11)15(12)16/h4-5,9-13,15-16H,6-8H2,1-3H3.
What are the key properties of methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate has a molecular weight of 260.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is sourced from PubChem (CID 21339970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).