[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate

C12H22O3 — CID 71457231

IUPAC[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
SMILESCCCCC/C=C/COC(=O)[C@@H](O)CC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2/h8-9,11,13H,3-7,10H2,1-2H3/b9-8+/t11-/m0/s1
InChIKeyYABUMRNWEHXZCO-FBOQAHMBSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate

[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate (PubChem CID 71457231) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
PubChem CID71457231
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
SMILESCCCCC/C=C/COC(=O)[C@@H](O)CC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2/h8-9,11,13H,3-7,10H2,1-2H3/b9-8+/t11-/m0/s1
InChIKeyYABUMRNWEHXZCO-FBOQAHMBSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate?
The IUPAC name of [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate (CID 71457231) is [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate.
What is the SMILES notation for [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate?
The canonical SMILES for [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate is CCCCC/C=C/COC(=O)[C@@H](O)CC.
What is the InChIKey of [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate?
The InChIKey is YABUMRNWEHXZCO-FBOQAHMBSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2/h8-9,11,13H,3-7,10H2,1-2H3/b9-8+/t11-/m0/s1.
What are the key properties of [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate?
[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate has a molecular weight of 214.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] (2S)-2-hydroxybutanoate is sourced from PubChem (CID 71457231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).