oct-1-enyl acetate

C10H18O2 — CID 520583

IUPACoct-1-enyl acetate
SMILESCCCCCCC=COC(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3
InChIKeyBQZSFXARLMHSGX-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.03
Rot. Bonds6

About oct-1-enyl acetate

oct-1-enyl acetate (PubChem CID 520583) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is oct-1-enyl acetate.

Molecular Properties

Compound Nameoct-1-enyl acetate
PubChem CID520583
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameoct-1-enyl acetate
SMILESCCCCCCC=COC(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3
InChIKeyBQZSFXARLMHSGX-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-enyl acetate?
The IUPAC name of oct-1-enyl acetate (CID 520583) is oct-1-enyl acetate.
What is the SMILES notation for oct-1-enyl acetate?
The canonical SMILES for oct-1-enyl acetate is CCCCCCC=COC(C)=O.
What is the InChIKey of oct-1-enyl acetate?
The InChIKey is BQZSFXARLMHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3.
What are the key properties of oct-1-enyl acetate?
oct-1-enyl acetate has a molecular weight of 170.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-enyl acetate is sourced from PubChem (CID 520583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).