methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate

C8H14O3 — CID 139242162

IUPACmethyl (2S,3S)-2-ethenyl-3-hydroxypentanoate
SMILESC=C[C@H](C(=O)OC)[C@@H](O)CC
InChIInChI=1S/C8H14O3/c1-4-6(7(9)5-2)8(10)11-3/h4,6-7,9H,1,5H2,2-3H3/t6-,7-/m0/s1
InChIKeyDOXZVEFFZXGNSQ-BQBZGAKWSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate

methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate (PubChem CID 139242162) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-ethenyl-3-hydroxypentanoate
PubChem CID139242162
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (2S,3S)-2-ethenyl-3-hydroxypentanoate
SMILESC=C[C@H](C(=O)OC)[C@@H](O)CC
InChIInChI=1S/C8H14O3/c1-4-6(7(9)5-2)8(10)11-3/h4,6-7,9H,1,5H2,2-3H3/t6-,7-/m0/s1
InChIKeyDOXZVEFFZXGNSQ-BQBZGAKWSA-N
XLogP0.73
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 ≤ 50.73
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 methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate?
The IUPAC name of methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate (CID 139242162) is methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate.
What is the SMILES notation for methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate?
The canonical SMILES for methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate is C=C[C@H](C(=O)OC)[C@@H](O)CC.
What is the InChIKey of methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate?
The InChIKey is DOXZVEFFZXGNSQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-6(7(9)5-2)8(10)11-3/h4,6-7,9H,1,5H2,2-3H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate?
methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate is sourced from PubChem (CID 139242162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).