2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate

C10H16O5 — CID 97049833

IUPAC2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
SMILESC=C[C@@](C)(O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C10H16O5/c1-4-10(3,13)15-6-5-14-9(12)7-8(2)11/h4,13H,1,5-7H2,2-3H3/t10-/m0/s1
InChIKeyGIASDWXQQOVPRJ-JTQLQIEISA-N
MW216.23 g/mol
LogP0.42
Rot. Bonds7

About 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate

2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate (PubChem CID 97049833) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
PubChem CID97049833
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
SMILESC=C[C@@](C)(O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C10H16O5/c1-4-10(3,13)15-6-5-14-9(12)7-8(2)11/h4,13H,1,5-7H2,2-3H3/t10-/m0/s1
InChIKeyGIASDWXQQOVPRJ-JTQLQIEISA-N
XLogP0.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethenoxyethyl 3-oxobutanoate
CID 23370733
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
CID 20976000
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752
3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
CID 121011559
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate?
The IUPAC name of 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate (CID 97049833) is 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate.
What is the SMILES notation for 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate?
The canonical SMILES for 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate is C=C[C@@](C)(O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate?
The InChIKey is GIASDWXQQOVPRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O5/c1-4-10(3,13)15-6-5-14-9(12)7-8(2)11/h4,13H,1,5-7H2,2-3H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate?
2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate has a molecular weight of 216.23 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate is sourced from PubChem (CID 97049833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).