THF heptane Et2O

C₁₅H₃₄O₂ — CID 86588588

About THF heptane Et2O

THF heptane Et2O (PubChem CID 86588588) has the molecular formula C₁₅H₃₄O₂ and a molecular weight of 246.43 g/mol. Its IUPAC name is ethoxyethane;heptane;oxolane.

Molecular Properties

• Compound Name: THF heptane Et2O
• PubChem CID: 86588588
• Molecular Formula: C₁₅H₃₄O₂
• Molecular Weight: 246.43 g/mol
• Exact Mass: 246.26
• IUPAC Name: ethoxyethane;heptane;oxolane
• SMILES: C1CCOC1.CCCCCCC.CCOCC
• InChI: InChI=1S/C7H16.C4H8O.C4H10O/c1-3-5-7-6-4-2;1-2-4-5-3-1;1-3-5-4-2/h3-7H2,1-2H3;1-4H2;3-4H2,1-2H3
• InChIKey: QYDUBUZFRNQUMH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.43
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of THF heptane Et2O?

The IUPAC name of THF heptane Et2O (CID 86588588) is ethoxyethane;heptane;oxolane.

What is the SMILES notation for THF heptane Et2O?

The canonical SMILES for THF heptane Et2O is C1CCOC1.CCCCCCC.CCOCC.

What is the InChIKey of THF heptane Et2O?

The InChIKey is QYDUBUZFRNQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H8O.C4H10O/c1-3-5-7-6-4-2;1-2-4-5-3-1;1-3-5-4-2/h3-7H2,1-2H3;1-4H2;3-4H2,1-2H3.

What are the key properties of THF heptane Et2O?

THF heptane Et2O has a molecular weight of 246.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for THF heptane Et2O is sourced from PubChem (CID 86588588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86588588 — identifiers, structure, computed properties (public domain)

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