1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C23H34O3 — CID 172815465

IUPAC1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)OC1CCCCCCC1
InChIInChI=1S/C23H34O3/c1-14(25-18-7-5-3-2-4-6-8-18)26-23(24)20-13-17-12-19(20)22-16-10-9-15(11-16)21(17)22/h9-10,14-22H,2-8,11-13H2,1H3
InChIKeySTCMGSUPYZHUOJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.10
Rot. Bonds4

About 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172815465) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172815465
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)OC1CCCCCCC1
InChIInChI=1S/C23H34O3/c1-14(25-18-7-5-3-2-4-6-8-18)26-23(24)20-13-17-12-19(20)22-16-10-9-15(11-16)21(17)22/h9-10,14-22H,2-8,11-13H2,1H3
InChIKeySTCMGSUPYZHUOJ-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
(2-cyclooctyloxy-2-oxoethyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353366
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
N,N-dimethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
CID 154076721
(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
1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172678632
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172815465) is 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)OC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is STCMGSUPYZHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-14(25-18-7-5-3-2-4-6-8-18)26-23(24)20-13-17-12-19(20)22-16-10-9-15(11-16)21(17)22/h9-10,14-22H,2-8,11-13H2,1H3.
What are the key properties of 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172815465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).