ethyl (2S)-2-hydroxy-3-methylbut-3-enoate

C7H12O3 — CID 129371875

IUPACethyl (2S)-2-hydroxy-3-methylbut-3-enoate
SMILESC=C(C)[C@H](O)C(=O)OCC
InChIInChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3/t6-/m0/s1
InChIKeyACQFOMVLRAEQCK-LURJTMIESA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds3

About ethyl (2S)-2-hydroxy-3-methylbut-3-enoate

ethyl (2S)-2-hydroxy-3-methylbut-3-enoate (PubChem CID 129371875) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-3-methylbut-3-enoate
PubChem CID129371875
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (2S)-2-hydroxy-3-methylbut-3-enoate
SMILESC=C(C)[C@H](O)C(=O)OCC
InChIInChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3/t6-/m0/s1
InChIKeyACQFOMVLRAEQCK-LURJTMIESA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
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

ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
ethyl 2-acetamido-3-hydroxy-4-methylpent-4-enoate
CID 57117583
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
CID 58666215
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate
CID 10977901
ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-3-methylbut-3-enoate?
The IUPAC name of ethyl (2S)-2-hydroxy-3-methylbut-3-enoate (CID 129371875) is ethyl (2S)-2-hydroxy-3-methylbut-3-enoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-3-methylbut-3-enoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-3-methylbut-3-enoate is C=C(C)[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-hydroxy-3-methylbut-3-enoate?
The InChIKey is ACQFOMVLRAEQCK-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-3-methylbut-3-enoate?
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-3-methylbut-3-enoate is sourced from PubChem (CID 129371875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).