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

C11H18O5 — CID 71606331

IUPAC2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@](O)(C(C)=O)C(=O)OCCOC
InChIInChI=1S/C11H18O5/c1-5-8(2)11(14,9(3)12)10(13)16-7-6-15-4/h5,8,14H,1,6-7H2,2-4H3/t8-,11+/m1/s1
InChIKeyYWXNFMUQWVTEFT-KCJUWKMLSA-N
MW230.26 g/mol
LogP0.32
Rot. Bonds7

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

2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (PubChem CID 71606331) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Name2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
PubChem CID71606331
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@](O)(C(C)=O)C(=O)OCCOC
InChIInChI=1S/C11H18O5/c1-5-8(2)11(14,9(3)12)10(13)16-7-6-15-4/h5,8,14H,1,6-7H2,2-4H3/t8-,11+/m1/s1
InChIKeyYWXNFMUQWVTEFT-KCJUWKMLSA-N
XLogP0.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.32
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': '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
1,6-Heptadiene-4-carboxylic acid, 4-hydroxy-, ethyl ester
CID 549745
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 10975951
Diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate
CID 11334400
methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490551
methyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606328
methyl (2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 53999646
methyl (E,2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 58630831
3-(2-Hydroxy-2-methylpent-4-enoyl)oxypropanoic acid
CID 87098102
Ethyl 2-hydroxy-2-methyl-3-oxopent-4-enoate
CID 87921007
Pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate
CID 140527213

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (CID 71606331) is 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is C=C[C@@H](C)[C@](O)(C(C)=O)C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is YWXNFMUQWVTEFT-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-8(2)11(14,9(3)12)10(13)16-7-6-15-4/h5,8,14H,1,6-7H2,2-4H3/t8-,11+/m1/s1.
What are the key properties of 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 71606331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).