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

C19H28O2 — CID 139807438

IUPACtert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESCC(C)(C)OC(=O)CC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H28O2/c1-18(2,3)21-15(20)10-19(4)9-13-8-14(19)17-12-6-5-11(7-12)16(13)17/h5-6,11-14,16-17H,7-10H2,1-4H3
InChIKeyRQPHUFXEOPRDIY-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.20
Rot. Bonds2

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

tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (PubChem CID 139807438) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
PubChem CID139807438
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nametert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESCC(C)(C)OC(=O)CC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H28O2/c1-18(2,3)21-15(20)10-19(4)9-13-8-14(19)17-12-6-5-11(7-12)16(13)17/h5-6,11-14,16-17H,7-10H2,1-4H3
InChIKeyRQPHUFXEOPRDIY-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.20
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 tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The IUPAC name of tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (CID 139807438) is tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The canonical SMILES for tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is CC(C)(C)OC(=O)CC1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The InChIKey is RQPHUFXEOPRDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-18(2,3)21-15(20)10-19(4)9-13-8-14(19)17-12-6-5-11(7-12)16(13)17/h5-6,11-14,16-17H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate has a molecular weight of 288.43 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is sourced from PubChem (CID 139807438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).