1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one

C26H28O — CID 73324700

IUPAC1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one
SMILESCc1ccc(C=CC2=CC3(C)CC2(C)C(c2ccc(C)cc2)CC3=O)cc1
InChIInChI=1S/C26H28O/c1-18-5-9-20(10-6-18)11-14-22-16-25(3)17-26(22,4)23(15-24(25)27)21-12-7-19(2)8-13-21/h5-14,16,23H,15,17H2,1-4H3
InChIKeyVNDABGLWEBDVEO-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.42
Rot. Bonds3

About 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one

1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one (PubChem CID 73324700) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one
PubChem CID73324700
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one
SMILESCc1ccc(C=CC2=CC3(C)CC2(C)C(c2ccc(C)cc2)CC3=O)cc1
InChIInChI=1S/C26H28O/c1-18-5-9-20(10-6-18)11-14-22-16-25(3)17-26(22,4)23(15-24(25)27)21-12-7-19(2)8-13-21/h5-14,16,23H,15,17H2,1-4H3
InChIKeyVNDABGLWEBDVEO-UHFFFAOYSA-N
XLogP6.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one (CID 73324700) is 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one is Cc1ccc(C=CC2=CC3(C)CC2(C)C(c2ccc(C)cc2)CC3=O)cc1.
What is the InChIKey of 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is VNDABGLWEBDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O/c1-18-5-9-20(10-6-18)11-14-22-16-25(3)17-26(22,4)23(15-24(25)27)21-12-7-19(2)8-13-21/h5-14,16,23H,15,17H2,1-4H3.
What are the key properties of 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one?
1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 356.51 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 73324700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).