7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one

C15H20O2 — CID 12814285

IUPAC7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one
SMILESC=C1CC=CC23COC1C2C(C(C)C)CC3=O
InChIInChI=1S/C15H20O2/c1-9(2)11-7-12(16)15-6-4-5-10(3)14(13(11)15)17-8-15/h4,6,9,11,13-14H,3,5,7-8H2,1-2H3
InChIKeyVXMUIEOMNCELCU-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.75
Rot. Bonds1

About 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one

7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one (PubChem CID 12814285) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one.

Molecular Properties

Compound Name7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one
PubChem CID12814285
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one
SMILESC=C1CC=CC23COC1C2C(C(C)C)CC3=O
InChIInChI=1S/C15H20O2/c1-9(2)11-7-12(16)15-6-4-5-10(3)14(13(11)15)17-8-15/h4,6,9,11,13-14H,3,5,7-8H2,1-2H3
InChIKeyVXMUIEOMNCELCU-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one?
The IUPAC name of 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one (CID 12814285) is 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one.
What is the SMILES notation for 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one?
The canonical SMILES for 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one is C=C1CC=CC23COC1C2C(C(C)C)CC3=O.
What is the InChIKey of 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one?
The InChIKey is VXMUIEOMNCELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-7-12(16)15-6-4-5-10(3)14(13(11)15)17-8-15/h4,6,9,11,13-14H,3,5,7-8H2,1-2H3.
What are the key properties of 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one?
7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one has a molecular weight of 232.32 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-4-propan-2-yl-12-oxatricyclo[4.4.2.01,5]dodec-9-en-2-one is sourced from PubChem (CID 12814285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).