(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid

C15H22O3 — CID 146116244

IUPAC(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid
SMILESCC12CCC3C(/C=C(\C(=O)O)CCC1O2)C3(C)C
InChIInChI=1S/C15H22O3/c1-14(2)10-6-7-15(3)12(18-15)5-4-9(13(16)17)8-11(10)14/h8,10-12H,4-7H2,1-3H3,(H,16,17)/b9-8-
InChIKeyFDRRKJHGACAWCZ-HJWRWDBZSA-N
MW250.34 g/mol
LogP3.00
Rot. Bonds1

About (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid

(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid (PubChem CID 146116244) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid.

Molecular Properties

Compound Name(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid
PubChem CID146116244
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid
SMILESCC12CCC3C(/C=C(\C(=O)O)CCC1O2)C3(C)C
InChIInChI=1S/C15H22O3/c1-14(2)10-6-7-15(3)12(18-15)5-4-9(13(16)17)8-11(10)14/h8,10-12H,4-7H2,1-3H3,(H,16,17)/b9-8-
InChIKeyFDRRKJHGACAWCZ-HJWRWDBZSA-N
XLogP3.00
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid?
The IUPAC name of (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid (CID 146116244) is (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid.
What is the SMILES notation for (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid?
The canonical SMILES for (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid is CC12CCC3C(/C=C(\C(=O)O)CCC1O2)C3(C)C.
What is the InChIKey of (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid?
The InChIKey is FDRRKJHGACAWCZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)10-6-7-15(3)12(18-15)5-4-9(13(16)17)8-11(10)14/h8,10-12H,4-7H2,1-3H3,(H,16,17)/b9-8-.
What are the key properties of (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid?
(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid is sourced from PubChem (CID 146116244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).