(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one

C14H20O — CID 101374669

IUPAC(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one
SMILESCC1=CC[C@H]2C(=O)C[C@@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C14H20O/c1-9-3-4-11-12-7-14(2,8-13(11)15)6-5-10(9)12/h3,10-12H,4-8H2,1-2H3/t10-,11+,12-,14-/m0/s1
InChIKeyRGOMFKDTOOUBLQ-OPDFLTKYSA-N
MW204.31 g/mol
LogP3.35
Rot. Bonds

About (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one

(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one (PubChem CID 101374669) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one.

Molecular Properties

Compound Name(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one
PubChem CID101374669
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one
SMILESCC1=CC[C@H]2C(=O)C[C@@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C14H20O/c1-9-3-4-11-12-7-14(2,8-13(11)15)6-5-10(9)12/h3,10-12H,4-8H2,1-2H3/t10-,11+,12-,14-/m0/s1
InChIKeyRGOMFKDTOOUBLQ-OPDFLTKYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one?
The IUPAC name of (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one (CID 101374669) is (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one.
What is the SMILES notation for (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one?
The canonical SMILES for (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one is CC1=CC[C@H]2C(=O)C[C@@]3(C)CC[C@@H]1[C@@H]2C3.
What is the InChIKey of (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one?
The InChIKey is RGOMFKDTOOUBLQ-OPDFLTKYSA-N. The full InChI is InChI=1S/C14H20O/c1-9-3-4-11-12-7-14(2,8-13(11)15)6-5-10(9)12/h3,10-12H,4-8H2,1-2H3/t10-,11+,12-,14-/m0/s1.
What are the key properties of (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one?
(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one has a molecular weight of 204.31 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one is sourced from PubChem (CID 101374669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).