[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C22H30O4 — CID 172846129

IUPAC[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(OC(=O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCCC1
InChIInChI=1S/C22H30O4/c1-22(7-3-2-4-8-22)26-18(23)12-25-21(24)17-11-15-10-16(17)20-14-6-5-13(9-14)19(15)20/h5-6,13-17,19-20H,2-4,7-12H2,1H3
InChIKeyXLHAIEVQWQEHSI-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.89
Rot. Bonds4

About [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172846129) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172846129
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(OC(=O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCCC1
InChIInChI=1S/C22H30O4/c1-22(7-3-2-4-8-22)26-18(23)12-25-21(24)17-11-15-10-16(17)20-14-6-5-13(9-14)19(15)20/h5-6,13-17,19-20H,2-4,7-12H2,1H3
InChIKeyXLHAIEVQWQEHSI-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.89
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-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

(2-cyclooctyloxy-2-oxoethyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353366
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23517407
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
(1-methylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 22967748
[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
(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172715167
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172846129) is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC1(OC(=O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCCC1.
What is the InChIKey of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is XLHAIEVQWQEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-22(7-3-2-4-8-22)26-18(23)12-25-21(24)17-11-15-10-16(17)20-14-6-5-13(9-14)19(15)20/h5-6,13-17,19-20H,2-4,7-12H2,1H3.
What are the key properties of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172846129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).