[(3S)-non-1-en-3-yl] acetate

C11H20O2 — CID 90135237

IUPAC[(3S)-non-1-en-3-yl] acetate
SMILESC=C[C@H](CCCCCC)OC(C)=O
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3/t11-/m1/s1
InChIKeyPUWRLDPHAKKTKR-LLVKDONJSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds7

About [(3S)-non-1-en-3-yl] acetate

[(3S)-non-1-en-3-yl] acetate (PubChem CID 90135237) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(3S)-non-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-non-1-en-3-yl] acetate
PubChem CID90135237
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(3S)-non-1-en-3-yl] acetate
SMILESC=C[C@H](CCCCCC)OC(C)=O
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3/t11-/m1/s1
InChIKeyPUWRLDPHAKKTKR-LLVKDONJSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
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 [(3S)-non-1-en-3-yl] acetate?
The IUPAC name of [(3S)-non-1-en-3-yl] acetate (CID 90135237) is [(3S)-non-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-non-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-non-1-en-3-yl] acetate is C=C[C@H](CCCCCC)OC(C)=O.
What is the InChIKey of [(3S)-non-1-en-3-yl] acetate?
The InChIKey is PUWRLDPHAKKTKR-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3/t11-/m1/s1.
What are the key properties of [(3S)-non-1-en-3-yl] acetate?
[(3S)-non-1-en-3-yl] acetate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-non-1-en-3-yl] acetate is sourced from PubChem (CID 90135237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).