[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C30H40O4 — CID 172810927

IUPAC[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C30H40O4/c1-30(2,23-12-19-11-22(23)28-17-6-4-15(8-17)26(19)28)34-24(31)13-33-29(32)21-10-18-9-20(21)27-16-5-3-14(7-16)25(18)27/h3,5,14-23,25-28H,4,6-13H2,1-2H3
InChIKeySDWOWINTGSIJCI-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.26
Rot. Bonds5

About [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172810927) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172810927
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C30H40O4/c1-30(2,23-12-19-11-22(23)28-17-6-4-15(8-17)26(19)28)34-24(31)13-33-29(32)21-10-18-9-20(21)27-16-5-3-14(7-16)25(18)27/h3,5,14-23,25-28H,4,6-13H2,1-2H3
InChIKeySDWOWINTGSIJCI-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.26
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'}

Analyze [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172810927) is [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(OC(=O)COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is SDWOWINTGSIJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-30(2,23-12-19-11-22(23)28-17-6-4-15(8-17)26(19)28)34-24(31)13-33-29(32)21-10-18-9-20(21)27-16-5-3-14(7-16)25(18)27/h3,5,14-23,25-28H,4,6-13H2,1-2H3.
What are the key properties of [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172810927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).