[(5S)-5-prop-2-enyloxolan-3-yl] acetate

C9H14O3 — CID 163680474

IUPAC[(5S)-5-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@H]1CC(OC(C)=O)CO1
InChIInChI=1S/C9H14O3/c1-3-4-8-5-9(6-11-8)12-7(2)10/h3,8-9H,1,4-6H2,2H3/t8-,9?/m0/s1
InChIKeyJKJZWCYFQMMGCC-IENPIDJESA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About [(5S)-5-prop-2-enyloxolan-3-yl] acetate

[(5S)-5-prop-2-enyloxolan-3-yl] acetate (PubChem CID 163680474) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(5S)-5-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-prop-2-enyloxolan-3-yl] acetate
PubChem CID163680474
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(5S)-5-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@H]1CC(OC(C)=O)CO1
InChIInChI=1S/C9H14O3/c1-3-4-8-5-9(6-11-8)12-7(2)10/h3,8-9H,1,4-6H2,2H3/t8-,9?/m0/s1
InChIKeyJKJZWCYFQMMGCC-IENPIDJESA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [(5S)-5-prop-2-enyloxolan-3-yl] acetate (CID 163680474) is [(5S)-5-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [(5S)-5-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [(5S)-5-prop-2-enyloxolan-3-yl] acetate is C=CC[C@H]1CC(OC(C)=O)CO1.
What is the InChIKey of [(5S)-5-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is JKJZWCYFQMMGCC-IENPIDJESA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-8-5-9(6-11-8)12-7(2)10/h3,8-9H,1,4-6H2,2H3/t8-,9?/m0/s1.
What are the key properties of [(5S)-5-prop-2-enyloxolan-3-yl] acetate?
[(5S)-5-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 163680474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).