1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C28H38O2 — CID 137456608

About 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 137456608) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
• PubChem CID: 137456608
• Molecular Formula: C28H38O2
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.29
• IUPAC Name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
• SMILES: CC12CCC(CC1=O)C2(C)C.Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1
• InChI: InChI=1S/C18H22O.C10H16O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-9(2)7-4-5-10(9,3)8(11)6-7/h5-8,11,15H,9-10H2,1-4H3;7H,4-6H2,1-3H3/b14-11-
• InChIKey: OUBXEZMAXFRTMQ-IRIIKGHASA-N
• XLogP: 6.81
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 137456608) is 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1.

What is the InChIKey of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?

The InChIKey is OUBXEZMAXFRTMQ-IRIIKGHASA-N. The full InChI is InChI=1S/C18H22O.C10H16O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-9(2)7-4-5-10(9,3)8(11)6-7/h5-8,11,15H,9-10H2,1-4H3;7H,4-6H2,1-3H3/b14-11-;.

What are the key properties of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 406.61 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 137456608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).