[(E)-oct-3-enyl] 2-hydroxybutanoate

C12H22O3 — CID 71460897

IUPAC[(E)-oct-3-enyl] 2-hydroxybutanoate
SMILESCCCC/C=C/CCOC(=O)C(O)CC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2/h7-8,11,13H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyHOOHHHJKTJAIBB-BQYQJAHWSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About [(E)-oct-3-enyl] 2-hydroxybutanoate

[(E)-oct-3-enyl] 2-hydroxybutanoate (PubChem CID 71460897) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(E)-oct-3-enyl] 2-hydroxybutanoate.

Molecular Properties

Compound Name[(E)-oct-3-enyl] 2-hydroxybutanoate
PubChem CID71460897
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(E)-oct-3-enyl] 2-hydroxybutanoate
SMILESCCCC/C=C/CCOC(=O)C(O)CC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2/h7-8,11,13H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyHOOHHHJKTJAIBB-BQYQJAHWSA-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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Related Compounds

3-Hexenyl lactate, (3Z)-
CID 5364231
MG(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
CID 46896303
MG(0:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
CID 53480970
Monodocosahexaenoin
CID 21775505
Icosabutate
CID 78210211
MG(22:5(4Z,7Z,10Z,13Z,16Z)/0:0/0:0)
CID 53480993
MG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)
CID 53480995
Ethyl 2-hydroxypent-4-enoate
CID 10986362
[(E)-oct-2-enyl] 2-hydroxybutanoate
CID 71450082
[(Z)-oct-5-enyl] 2-hydroxybutanoate
CID 71455451
[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
CID 71457231
[(Z)-oct-2-enyl] 2-hydroxybutanoate
CID 71457232

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-enyl] 2-hydroxybutanoate?
The IUPAC name of [(E)-oct-3-enyl] 2-hydroxybutanoate (CID 71460897) is [(E)-oct-3-enyl] 2-hydroxybutanoate.
What is the SMILES notation for [(E)-oct-3-enyl] 2-hydroxybutanoate?
The canonical SMILES for [(E)-oct-3-enyl] 2-hydroxybutanoate is CCCC/C=C/CCOC(=O)C(O)CC.
What is the InChIKey of [(E)-oct-3-enyl] 2-hydroxybutanoate?
The InChIKey is HOOHHHJKTJAIBB-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2/h7-8,11,13H,3-6,9-10H2,1-2H3/b8-7+.
What are the key properties of [(E)-oct-3-enyl] 2-hydroxybutanoate?
[(E)-oct-3-enyl] 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-3-enyl] 2-hydroxybutanoate is sourced from PubChem (CID 71460897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).