prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate

C8H14O3 — CID 57125284

IUPACprop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate
SMILESC=CCOC(=O)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C8H14O3/c1-4-5-11-8(10)6(2)7(3)9/h4,6-7,9H,1,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyIYRRYIMSENMKJY-NKWVEPMBSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate

prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate (PubChem CID 57125284) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate
PubChem CID57125284
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameprop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate
SMILESC=CCOC(=O)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C8H14O3/c1-4-5-11-8(10)6(2)7(3)9/h4,6-7,9H,1,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyIYRRYIMSENMKJY-NKWVEPMBSA-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 prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate?
The IUPAC name of prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate (CID 57125284) is prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate is C=CCOC(=O)[C@@H](C)[C@@H](C)O.
What is the InChIKey of prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate?
The InChIKey is IYRRYIMSENMKJY-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-11-8(10)6(2)7(3)9/h4,6-7,9H,1,5H2,2-3H3/t6-,7+/m0/s1.
What are the key properties of prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate?
prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate 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 prop-2-enyl (2S,3R)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 57125284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).