octyl acetate

C10H20O2 — CID 8164

IUPACoctyl acetate
SMILESCCCCCCCCOC(C)=O
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKeyYLYBTZIQSIBWLI-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds7

About octyl acetate

octyl acetate (PubChem CID 8164) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is octyl acetate.

Molecular Properties

Compound Nameoctyl acetate
PubChem CID8164
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameoctyl acetate
SMILESCCCCCCCCOC(C)=O
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKeyYLYBTZIQSIBWLI-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
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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Related Compounds

Hexyl acetate
CID 8908
Ethyl Dodecanoate
CID 7800
Dodecyl acetate
CID 8205
Decyl acetate
CID 8167
Hexyl Octanoate
CID 14228
Heptyl butyrate
CID 62592
Hexyl butyrate
CID 17525
Octyl butyrate
CID 61030
Octyl propionate
CID 61096
Hexyl propionate
CID 88454
Ethyl octanoate
CID 7799
Myristyl Acetate
CID 12531

Frequently Asked Questions

What is the IUPAC name of octyl acetate?
The IUPAC name of octyl acetate (CID 8164) is octyl acetate.
What is the SMILES notation for octyl acetate?
The canonical SMILES for octyl acetate is CCCCCCCCOC(C)=O.
What is the InChIKey of octyl acetate?
The InChIKey is YLYBTZIQSIBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3.
What are the key properties of octyl acetate?
octyl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl acetate is sourced from PubChem (CID 8164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).