4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C16H22O2 — CID 139996132

IUPAC4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC(C)C1(C(=O)O)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O2/c1-8(2)16(15(17)18)7-11-6-12(16)14-10-4-3-9(5-10)13(11)14/h3-4,8-14H,5-7H2,1-2H3,(H,17,18)
InChIKeyWBHYTFGUMJVMIS-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.19
Rot. Bonds2

About 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 139996132) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID139996132
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC(C)C1(C(=O)O)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O2/c1-8(2)16(15(17)18)7-11-6-12(16)14-10-4-3-9(5-10)13(11)14/h3-4,8-14H,5-7H2,1-2H3,(H,17,18)
InChIKeyWBHYTFGUMJVMIS-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 139996132) is 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC(C)C1(C(=O)O)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is WBHYTFGUMJVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-8(2)16(15(17)18)7-11-6-12(16)14-10-4-3-9(5-10)13(11)14/h3-4,8-14H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 139996132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).