(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C24H36O3 — CID 89094115

IUPAC(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)C1CCC(COCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC1
InChIInChI=1S/C24H36O3/c1-14(2)16-5-3-15(4-6-16)12-26-13-27-24(25)21-11-19-10-20(21)23-18-8-7-17(9-18)22(19)23/h7-8,14-23H,3-6,9-13H2,1-2H3
InChIKeyZEZNTCREZPXGBD-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.06
Rot. Bonds6

About (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 89094115) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID89094115
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)C1CCC(COCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC1
InChIInChI=1S/C24H36O3/c1-14(2)16-5-3-15(4-6-16)12-26-13-27-24(25)21-11-19-10-20(21)23-18-8-7-17(9-18)22(19)23/h7-8,14-23H,3-6,9-13H2,1-2H3
InChIKeyZEZNTCREZPXGBD-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 89094115) is (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)C1CCC(COCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC1.
What is the InChIKey of (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ZEZNTCREZPXGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-14(2)16-5-3-15(4-6-16)12-26-13-27-24(25)21-11-19-10-20(21)23-18-8-7-17(9-18)22(19)23/h7-8,14-23H,3-6,9-13H2,1-2H3.
What are the key properties of (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 372.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 89094115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).