1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane

C26H38O — CID 88658712

About 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane

1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane (PubChem CID 88658712) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane
• PubChem CID: 88658712
• Molecular Formula: C26H38O
• Molecular Weight: 366.59 g/mol
• Exact Mass: 366.29
• IUPAC Name: 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane
• SMILES: C#CC(OC(C#C)C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C26H38O/c1-9-21(19-15-17-11-13-25(19,7)23(17,3)4)27-22(10-2)20-16-18-12-14-26(20,8)24(18,5)6/h1-2,17-22H,11-16H2,3-8H3
• InChIKey: GDQQGHRNXHDGFP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane?

The IUPAC name of 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane (CID 88658712) is 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane.

What is the SMILES notation for 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane?

The canonical SMILES for 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane is C#CC(OC(C#C)C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C.

What is the InChIKey of 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane?

The InChIKey is GDQQGHRNXHDGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O/c1-9-21(19-15-17-11-13-25(19,7)23(17,3)4)27-22(10-2)20-16-18-12-14-26(20,8)24(18,5)6/h1-2,17-22H,11-16H2,3-8H3.

What are the key properties of 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane?

1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane has a molecular weight of 366.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 88658712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).