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

C18H24O4 — CID 59748165

IUPACmethyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate
SMILESCOC(=O)CC1C(CC(=O)OC)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O4/c1-21-15(19)7-11-12(8-16(20)22-2)14-6-13(11)17-9-3-4-10(5-9)18(14)17/h3-4,9-14,17-18H,5-8H2,1-2H3
InChIKeyTVSBEMNAEZOBGY-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.43
Rot. Bonds4

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

methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate (PubChem CID 59748165) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate
PubChem CID59748165
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate
SMILESCOC(=O)CC1C(CC(=O)OC)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O4/c1-21-15(19)7-11-12(8-16(20)22-2)14-6-13(11)17-9-3-4-10(5-9)18(14)17/h3-4,9-14,17-18H,5-8H2,1-2H3
InChIKeyTVSBEMNAEZOBGY-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate?
The IUPAC name of methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate (CID 59748165) is methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate.
What is the SMILES notation for methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate?
The canonical SMILES for methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate is COC(=O)CC1C(CC(=O)OC)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate?
The InChIKey is TVSBEMNAEZOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-15(19)7-11-12(8-16(20)22-2)14-6-13(11)17-9-3-4-10(5-9)18(14)17/h3-4,9-14,17-18H,5-8H2,1-2H3.
What are the key properties of methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate?
methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate has a molecular weight of 304.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate is sourced from PubChem (CID 59748165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).