[(E)-but-2-enyl] (3R)-3-hydroxybutanoate

C8H14O3 — CID 139893647

IUPAC[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
SMILESC/C=C/COC(=O)C[C@@H](C)O
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-4,7,9H,5-6H2,1-2H3/b4-3+/t7-/m1/s1
InChIKeyPAOSFKRIGGRGMZ-KGGZQZJCSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About [(E)-but-2-enyl] (3R)-3-hydroxybutanoate

[(E)-but-2-enyl] (3R)-3-hydroxybutanoate (PubChem CID 139893647) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is [(E)-but-2-enyl] (3R)-3-hydroxybutanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
PubChem CID139893647
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
SMILESC/C=C/COC(=O)C[C@@H](C)O
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-4,7,9H,5-6H2,1-2H3/b4-3+/t7-/m1/s1
InChIKeyPAOSFKRIGGRGMZ-KGGZQZJCSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-hydroxybutanoate
CID 14360290
but-2-enyl 2-methylbutanoate
CID 3024251
but-2-enyl 3-decylpentadecanoate
CID 74020676
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
but-2-enyl octanoate
CID 141242223
[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate
CID 88563900
[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate
CID 78830523
but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 171151935
2-but-2-enoxycarbonylbutanoic acid
CID 71372006
ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (3R)-3-hydroxybutanoate?
The IUPAC name of [(E)-but-2-enyl] (3R)-3-hydroxybutanoate (CID 139893647) is [(E)-but-2-enyl] (3R)-3-hydroxybutanoate.
What is the SMILES notation for [(E)-but-2-enyl] (3R)-3-hydroxybutanoate?
The canonical SMILES for [(E)-but-2-enyl] (3R)-3-hydroxybutanoate is C/C=C/COC(=O)C[C@@H](C)O.
What is the InChIKey of [(E)-but-2-enyl] (3R)-3-hydroxybutanoate?
The InChIKey is PAOSFKRIGGRGMZ-KGGZQZJCSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-4,7,9H,5-6H2,1-2H3/b4-3+/t7-/m1/s1.
What are the key properties of [(E)-but-2-enyl] (3R)-3-hydroxybutanoate?
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (3R)-3-hydroxybutanoate is sourced from PubChem (CID 139893647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).