oct-1-en-3-yl acetate

C10H18O2 — CID 17121

IUPACoct-1-en-3-yl acetate
SMILESC=CC(CCCCC)OC(C)=O
InChIInChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChIKeyDOJDQRFOTHOBEK-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds6

About oct-1-en-3-yl acetate

oct-1-en-3-yl acetate (PubChem CID 17121) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is oct-1-en-3-yl acetate.

Molecular Properties

Compound Nameoct-1-en-3-yl acetate
PubChem CID17121
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameoct-1-en-3-yl acetate
SMILESC=CC(CCCCC)OC(C)=O
InChIInChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChIKeyDOJDQRFOTHOBEK-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl acetate?
The IUPAC name of oct-1-en-3-yl acetate (CID 17121) is oct-1-en-3-yl acetate.
What is the SMILES notation for oct-1-en-3-yl acetate?
The canonical SMILES for oct-1-en-3-yl acetate is C=CC(CCCCC)OC(C)=O.
What is the InChIKey of oct-1-en-3-yl acetate?
The InChIKey is DOJDQRFOTHOBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3.
What are the key properties of oct-1-en-3-yl acetate?
oct-1-en-3-yl acetate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl acetate is sourced from PubChem (CID 17121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).