(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)

C98H138O8 — CID 162019412

IUPAC(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)
SMILESO=C(OC1(C2CCCCC2)C=CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCCC1)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C25H36O2.C25H34O2.2C24H34O2/c2*26-24(27-25(11-5-2-6-12-25)19-7-3-1-4-8-19)21-15-18-14-20(21)23-17-10-9-16(13-17)22(18)23;2*25-23(26-24(10-4-5-11-24)18-6-2-1-3-7-18)20-14-17-13-19(20)22-16-9-8-15(12-16)21(17)22/h9-10,16-23H,1-8,11-15H2;5,9-11,16-23H,1-4,6-8,12-15H2;2*8-9,15-22H,1-7,10-14H2
InChIKeyYUNXJIKWJZSPSC-UHFFFAOYSA-N
MW1444.17 g/mol
LogP22.62
Rot. Bonds12

About (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)

(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate) (PubChem CID 162019412) has the molecular formula C98H138O8 and a molecular weight of 1444.17 g/mol. Its IUPAC name is (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate).

Molecular Properties

Compound Name(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)
PubChem CID162019412
Molecular FormulaC98H138O8
Molecular Weight1444.17 g/mol
Exact Mass1443.04
IUPAC Name(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)
SMILESO=C(OC1(C2CCCCC2)C=CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCCC1)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C25H36O2.C25H34O2.2C24H34O2/c2*26-24(27-25(11-5-2-6-12-25)19-7-3-1-4-8-19)21-15-18-14-20(21)23-17-10-9-16(13-17)22(18)23;2*25-23(26-24(10-4-5-11-24)18-6-2-1-3-7-18)20-14-17-13-19(20)22-16-9-8-15(12-16)21(17)22/h9-10,16-23H,1-8,11-15H2;5,9-11,16-23H,1-4,6-8,12-15H2;2*8-9,15-22H,1-7,10-14H2
InChIKeyYUNXJIKWJZSPSC-UHFFFAOYSA-N
XLogP22.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.17
LogP ≤ 522.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) 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 (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)?
The IUPAC name of (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate) (CID 162019412) is (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate).
What is the SMILES notation for (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)?
The canonical SMILES for (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate) is O=C(OC1(C2CCCCC2)C=CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.O=C(OC1(C2CCCCC2)CCCCC1)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)?
The InChIKey is YUNXJIKWJZSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2.C25H34O2.2C24H34O2/c2*26-24(27-25(11-5-2-6-12-25)19-7-3-1-4-8-19)21-15-18-14-20(21)23-17-10-9-16(13-17)22(18)23;2*25-23(26-24(10-4-5-11-24)18-6-2-1-3-7-18)20-14-17-13-19(20)22-16-9-8-15(12-16)21(17)22/h9-10,16-23H,1-8,11-15H2;5,9-11,16-23H,1-4,6-8,12-15H2;2*8-9,15-22H,1-7,10-14H2.
What are the key properties of (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)?
(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate) has a molecular weight of 1444.17 g/mol, XLogP of 22.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate) is sourced from PubChem (CID 162019412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).