propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate

C13H22O3 — CID 11031563

IUPACpropan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate
SMILESC=C[C@H](CCC)[C@](O)(C=C)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-6-9-11(7-2)13(15,8-3)12(14)16-10(4)5/h7-8,10-11,15H,2-3,6,9H2,1,4-5H3/t11-,13-/m1/s1
InChIKeyASQFXGPJSLIDNU-DGCLKSJQSA-N
MW226.32 g/mol
LogP2.46
Rot. Bonds7

About propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate

propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate (PubChem CID 11031563) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate
PubChem CID11031563
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate
SMILESC=C[C@H](CCC)[C@](O)(C=C)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-6-9-11(7-2)13(15,8-3)12(14)16-10(4)5/h7-8,10-11,15H,2-3,6,9H2,1,4-5H3/t11-,13-/m1/s1
InChIKeyASQFXGPJSLIDNU-DGCLKSJQSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate?
The IUPAC name of propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate (CID 11031563) is propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate.
What is the SMILES notation for propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate?
The canonical SMILES for propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate is C=C[C@H](CCC)[C@](O)(C=C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate?
The InChIKey is ASQFXGPJSLIDNU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-9-11(7-2)13(15,8-3)12(14)16-10(4)5/h7-8,10-11,15H,2-3,6,9H2,1,4-5H3/t11-,13-/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate?
propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate has a molecular weight of 226.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate is sourced from PubChem (CID 11031563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).