2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate

C22H32O2 — CID 172831869

IUPAC2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CC1C1C3CCC(C3)C21)C1CCCCC1
InChIInChI=1S/C22H32O2/c1-22(2,16-6-4-3-5-7-16)24-21(23)18-12-15-11-17(18)20-14-9-8-13(10-14)19(15)20/h12-17,19-20H,3-11H2,1-2H3
InChIKeyVPSRMXCUMMYYMH-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.13
Rot. Bonds3

About 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate

2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate (PubChem CID 172831869) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
PubChem CID172831869
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CC1C1C3CCC(C3)C21)C1CCCCC1
InChIInChI=1S/C22H32O2/c1-22(2,16-6-4-3-5-7-16)24-21(23)18-12-15-11-17(18)20-14-9-8-13(10-14)19(15)20/h12-17,19-20H,3-11H2,1-2H3
InChIKeyVPSRMXCUMMYYMH-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
CID 150104284
2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794333
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
2-cyclohexylpropan-2-yl hydroxy carbonate
CID 23207841
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate
CID 172780327
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
2-cycloheptylpropan-2-yl 2-oxopyrrolidine-1-carboxylate
CID 123751962
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
ethyl (1S,8S)-bicyclo[6.2.0]dec-9-ene-9-carboxylate
CID 102411878

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
The IUPAC name of 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate (CID 172831869) is 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
The canonical SMILES for 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate is CC(C)(OC(=O)C1=CC2CC1C1C3CCC(C3)C21)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
The InChIKey is VPSRMXCUMMYYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-22(2,16-6-4-3-5-7-16)24-21(23)18-12-15-11-17(18)20-14-9-8-13(10-14)19(15)20/h12-17,19-20H,3-11H2,1-2H3.
What are the key properties of 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate?
2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate is sourced from PubChem (CID 172831869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).