tributoxyindigane

C12H27InO3 — CID 16688111

About tributoxyindigane

tributoxyindigane (PubChem CID 16688111) has the molecular formula C12H27InO3 and a molecular weight of 334.16 g/mol. Its IUPAC name is tributoxyindigane.

Molecular Properties

• Compound Name: tributoxyindigane
• PubChem CID: 16688111
• Molecular Formula: C12H27InO3
• Molecular Weight: 334.16 g/mol
• Exact Mass: 334.10
• IUPAC Name: tributoxyindigane
• SMILES: CCCCO[In](OCCCC)OCCCC
• InChI: InChI=1S/3C4H9O.In/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3
• InChIKey: JWRQFDQQDBJDHD-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.16
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tributoxyindigane?

The IUPAC name of tributoxyindigane (CID 16688111) is tributoxyindigane.

What is the SMILES notation for tributoxyindigane?

The canonical SMILES for tributoxyindigane is CCCCO[In](OCCCC)OCCCC.

What is the InChIKey of tributoxyindigane?

The InChIKey is JWRQFDQQDBJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9O.In/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3.

What are the key properties of tributoxyindigane?

tributoxyindigane has a molecular weight of 334.16 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tributoxyindigane is sourced from PubChem (CID 16688111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).