[(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate

C11H20O4 — CID 46237655

IUPAC[(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](O)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-5-6-8(12)9(13)7-15-10(14)11(2,3)4/h5,8-9,12-13H,1,6-7H2,2-4H3/t8-,9+/m0/s1
InChIKeyPJZXVTNKUYQCJY-DTWKUNHWSA-N
MW216.28 g/mol
LogP0.87
Rot. Bonds5

About [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate

[(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate (PubChem CID 46237655) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate
PubChem CID46237655
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name[(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](O)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-5-6-8(12)9(13)7-15-10(14)11(2,3)4/h5,8-9,12-13H,1,6-7H2,2-4H3/t8-,9+/m0/s1
InChIKeyPJZXVTNKUYQCJY-DTWKUNHWSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate (CID 46237655) is [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate is C=CC[C@H](O)[C@H](O)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is PJZXVTNKUYQCJY-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6-8(12)9(13)7-15-10(14)11(2,3)4/h5,8-9,12-13H,1,6-7H2,2-4H3/t8-,9+/m0/s1.
What are the key properties of [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate?
[(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 216.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-dihydroxyhex-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46237655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).