2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate

C26H36O2 — CID 150104284

IUPAC2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CC1C1C3CCC(C3)C21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36O2/c1-25(2,26-11-14-5-15(12-26)7-16(6-14)13-26)28-24(27)21-10-19-9-20(21)23-18-4-3-17(8-18)22(19)23/h10,14-20,22-23H,3-9,11-13H2,1-2H3
InChIKeyDVXGTCLVEUDAAW-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.76
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate

2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate (PubChem CID 150104284) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
PubChem CID150104284
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CC1C1C3CCC(C3)C21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36O2/c1-25(2,26-11-14-5-15(12-26)7-16(6-14)13-26)28-24(27)21-10-19-9-20(21)23-18-4-3-17(8-18)22(19)23/h10,14-20,22-23H,3-9,11-13H2,1-2H3
InChIKeyDVXGTCLVEUDAAW-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate (CID 150104284) is 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate is CC(C)(OC(=O)C1=CC2CC1C1C3CCC(C3)C21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
The InChIKey is DVXGTCLVEUDAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-25(2,26-11-14-5-15(12-26)7-16(6-14)13-26)28-24(27)21-10-19-9-20(21)23-18-4-3-17(8-18)22(19)23/h10,14-20,22-23H,3-9,11-13H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate has a molecular weight of 380.57 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate is sourced from PubChem (CID 150104284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).