[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C24H34O4 — CID 172844405

IUPAC[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCCCC1
InChIInChI=1S/C24H34O4/c1-24(2,17-6-4-3-5-7-17)28-20(25)13-27-23(26)19-12-16-11-18(19)22-15-9-8-14(10-15)21(16)22/h8-9,14-19,21-22H,3-7,10-13H2,1-2H3
InChIKeyXFLUOKVEQYSQOS-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.53
Rot. Bonds5

About [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172844405) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172844405
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCCCC1
InChIInChI=1S/C24H34O4/c1-24(2,17-6-4-3-5-7-17)28-20(25)13-27-23(26)19-12-16-11-18(19)22-15-9-8-14(10-15)21(16)22/h8-9,14-19,21-22H,3-7,10-13H2,1-2H3
InChIKeyXFLUOKVEQYSQOS-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.53
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172844405) is [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(OC(=O)COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCCCC1.
What is the InChIKey of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is XFLUOKVEQYSQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-24(2,17-6-4-3-5-7-17)28-20(25)13-27-23(26)19-12-16-11-18(19)22-15-9-8-14(10-15)21(16)22/h8-9,14-19,21-22H,3-7,10-13H2,1-2H3.
What are the key properties of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172844405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).