[(2S)-pent-4-en-2-yl] acetate

C7H11O2+ — CID 135026764

IUPAC[(2S)-pent-4-en-2-yl] acetate
SMILESC=C[CH+][C@H](C)OC(C)=O
InChIInChI=1S/C7H11O2/c1-4-5-6(2)9-7(3)8/h4-6H,1H2,2-3H3/q+1/t6-/m0/s1
InChIKeyDAFYDSUAVFFVGO-LURJTMIESA-N
MW127.16 g/mol
LogP1.33
Rot. Bonds3

About [(2S)-pent-4-en-2-yl] acetate

[(2S)-pent-4-en-2-yl] acetate (PubChem CID 135026764) has the molecular formula C7H11O2+ and a molecular weight of 127.16 g/mol. Its IUPAC name is [(2S)-pent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-pent-4-en-2-yl] acetate
PubChem CID135026764
Molecular FormulaC7H11O2+
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name[(2S)-pent-4-en-2-yl] acetate
SMILESC=C[CH+][C@H](C)OC(C)=O
InChIInChI=1S/C7H11O2/c1-4-5-6(2)9-7(3)8/h4-6H,1H2,2-3H3/q+1/t6-/m0/s1
InChIKeyDAFYDSUAVFFVGO-LURJTMIESA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-4-en-2-yl] acetate?
The IUPAC name of [(2S)-pent-4-en-2-yl] acetate (CID 135026764) is [(2S)-pent-4-en-2-yl] acetate.
What is the SMILES notation for [(2S)-pent-4-en-2-yl] acetate?
The canonical SMILES for [(2S)-pent-4-en-2-yl] acetate is C=C[CH+][C@H](C)OC(C)=O.
What is the InChIKey of [(2S)-pent-4-en-2-yl] acetate?
The InChIKey is DAFYDSUAVFFVGO-LURJTMIESA-N. The full InChI is InChI=1S/C7H11O2/c1-4-5-6(2)9-7(3)8/h4-6H,1H2,2-3H3/q+1/t6-/m0/s1.
What are the key properties of [(2S)-pent-4-en-2-yl] acetate?
[(2S)-pent-4-en-2-yl] acetate has a molecular weight of 127.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-4-en-2-yl] acetate is sourced from PubChem (CID 135026764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).