tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C16H22O3 — CID 20686364

IUPACtert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C1C3C=CC(O3)C21
InChIInChI=1S/C16H22O3/c1-16(2,3)19-15(17)10-7-8-6-9(10)14-12-5-4-11(18-12)13(8)14/h4-5,8-14H,6-7H2,1-3H3
InChIKeyYKBXDRLENHHNIL-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20686364) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20686364
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C1C3C=CC(O3)C21
InChIInChI=1S/C16H22O3/c1-16(2,3)19-15(17)10-7-8-6-9(10)14-12-5-4-11(18-12)13(8)14/h4-5,8-14H,6-7H2,1-3H3
InChIKeyYKBXDRLENHHNIL-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

11,15-Dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686268
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686270
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686272
3-Hydroxypropyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686273
2-Hydroxyethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686274
4-Methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686335
Tert-butyl 4-methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686336
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686354
5-Methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686369
2-(5-Oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736117
Tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate
CID 22618978
(1-Ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 22967715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20686364) is tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1CC2CC1C1C3C=CC(O3)C21.
What is the InChIKey of tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is YKBXDRLENHHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,3)19-15(17)10-7-8-6-9(10)14-12-5-4-11(18-12)13(8)14/h4-5,8-14H,6-7H2,1-3H3.
What are the key properties of tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20686364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).