5-Methylhexyl acetate

C₉H₁₈O₂ — CID 22182954

About 5-Methylhexyl acetate

5-Methylhexyl acetate (PubChem CID 22182954) has the molecular formula C₉H₁₈O₂ and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-methylhexyl acetate.

Molecular Properties

• Compound Name: 5-Methylhexyl acetate
• PubChem CID: 22182954
• Molecular Formula: C₉H₁₈O₂
• Molecular Weight: 158.24 g/mol
• Exact Mass: 158.13
• IUPAC Name: 5-methylhexyl acetate
• SMILES: CC(=O)OCCCCC(C)C
• InChI: InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
• InChIKey: OOYBITFWBADNKC-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	158.24
LogP ≤ 5	2.38
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 5-Methylhexyl acetate?

The IUPAC name of 5-Methylhexyl acetate (CID 22182954) is 5-methylhexyl acetate.

What is the SMILES notation for 5-Methylhexyl acetate?

The canonical SMILES for 5-Methylhexyl acetate is CC(=O)OCCCCC(C)C.

What is the InChIKey of 5-Methylhexyl acetate?

The InChIKey is OOYBITFWBADNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3.

What are the key properties of 5-Methylhexyl acetate?

5-Methylhexyl acetate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-Methylhexyl acetate is sourced from PubChem (CID 22182954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22182954 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.