methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

C9H14O4 — CID 102490551

IUPACmethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@@](O)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6(2)9(12,7(3)10)8(11)13-4/h5-6,12H,1H2,2-4H3/t6-,9+/m0/s1
InChIKeyJPHHNJGNDVEBLH-IMTBSYHQSA-N
MW186.21 g/mol
LogP0.30
Rot. Bonds4

About methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (PubChem CID 102490551) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
PubChem CID102490551
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@@](O)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6(2)9(12,7(3)10)8(11)13-4/h5-6,12H,1H2,2-4H3/t6-,9+/m0/s1
InChIKeyJPHHNJGNDVEBLH-IMTBSYHQSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490553
2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606330
2-Carboxy-2-acetylfurane
CID 129694639
Methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate
CID 134907128
methyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606328
2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606331
methyl (2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 53999646
(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid
CID 54139067
methyl (E,2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 58630831
methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 59873548
methyl (2S,3R)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 59873571
2-Acetyl-2-hydroxypent-4-enoic acid
CID 87349854

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (CID 102490551) is methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is C=C[C@H](C)[C@@](O)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is JPHHNJGNDVEBLH-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6(2)9(12,7(3)10)8(11)13-4/h5-6,12H,1H2,2-4H3/t6-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 102490551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).