5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 20686354) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name	5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID	20686354
Molecular Formula	C17H22O5
Molecular Weight	306.36 g/mol
Exact Mass	306.15
IUPAC Name	5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILES	CC(C)(C)OC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21
InChI	InChI=1S/C17H22O5/c1-17(2,3)22-16(20)14-8-6-7(13(14)15(18)19)11-9-4-5-10(21-9)12(8)11/h4-5,7-14H,6H2,1-3H3,(H,18,19)
InChIKey	QJEQQJADKNKAHD-UHFFFAOYSA-N
XLogP	1.86
TPSA	72.83 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.36
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 20686354) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC(C)(C)OC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21.

What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The InChIKey is QJEQQJADKNKAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-17(2,3)22-16(20)14-8-6-7(13(14)15(18)19)11-9-4-5-10(21-9)12(8)11/h4-5,7-14H,6H2,1-3H3,(H,18,19).

What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 20686354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).