hexyl acetate

C8H16O2 — CID 8908

IUPAChexyl acetate
SMILESCCCCCCOC(C)=O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChIKeyAOGQPLXWSUTHQB-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.13
Rot. Bonds5

About hexyl acetate

hexyl acetate (PubChem CID 8908) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is hexyl acetate.

Molecular Properties

Compound Namehexyl acetate
PubChem CID8908
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namehexyl acetate
SMILESCCCCCCOC(C)=O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChIKeyAOGQPLXWSUTHQB-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl acetate?
The IUPAC name of hexyl acetate (CID 8908) is hexyl acetate.
What is the SMILES notation for hexyl acetate?
The canonical SMILES for hexyl acetate is CCCCCCOC(C)=O.
What is the InChIKey of hexyl acetate?
The InChIKey is AOGQPLXWSUTHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3.
What are the key properties of hexyl acetate?
hexyl acetate has a molecular weight of 144.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl acetate is sourced from PubChem (CID 8908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).