1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one

C38H46O4 — CID 54502070

About 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 54502070) has the molecular formula C38H46O4 and a molecular weight of 566.78 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
• PubChem CID: 54502070
• Molecular Formula: C38H46O4
• Molecular Weight: 566.78 g/mol
• Exact Mass: 566.34
• IUPAC Name: 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
• SMILES: CC12CCC(C(=Cc3ccc(OCCCCOc4ccc(C=C5C(=O)C6(C)CCC5C6(C)C)cc4)cc3)C1=O)C2(C)C
• InChI: InChI=1S/C38H46O4/c1-35(2)31-17-19-37(35,5)33(39)29(31)23-25-9-13-27(14-10-25)41-21-7-8-22-42-28-15-11-26(12-16-28)24-30-32-18-20-38(6,34(30)40)36(32,3)4/h9-16,23-24,31-32H,7-8,17-22H2,1-6H3
• InChIKey: YDCWHDFGHYEQSE-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one (CID 54502070) is 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one is CC12CCC(C(=Cc3ccc(OCCCCOc4ccc(C=C5C(=O)C6(C)CCC5C6(C)C)cc4)cc3)C1=O)C2(C)C.

What is the InChIKey of 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?

The InChIKey is YDCWHDFGHYEQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O4/c1-35(2)31-17-19-37(35,5)33(39)29(31)23-25-9-13-27(14-10-25)41-21-7-8-22-42-28-15-11-26(12-16-28)24-30-32-18-20-38(6,34(30)40)36(32,3)4/h9-16,23-24,31-32H,7-8,17-22H2,1-6H3.

What are the key properties of 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?

1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 566.78 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 54502070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).