methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate

C8H14O3 — CID 59873548

IUPACmethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
SMILESC=C[C@H](C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-5-6(2)8(3,10)7(9)11-4/h5-6,10H,1H2,2-4H3/t6-,8-/m0/s1
InChIKeyQLNCVAYINHOXJR-XPUUQOCRSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds3

About methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate

methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate (PubChem CID 59873548) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
PubChem CID59873548
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
SMILESC=C[C@H](C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-5-6(2)8(3,10)7(9)11-4/h5-6,10H,1H2,2-4H3/t6-,8-/m0/s1
InChIKeyQLNCVAYINHOXJR-XPUUQOCRSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

Ethyl 2-hydroxy-2-methylpent-4-enoate
CID 10909832
Methyl 2-hydroxy-2-(trifluoromethyl)-4-pentenoate
CID 13812620
Methyl 2-hydroxy-2-methylpent-4-enoate
CID 24978338
methyl (2S)-2-hydroxy-2-methylpent-4-enoate
CID 121266457
Ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 141205294
3-Methylbutyl 2-fluoro-2-hydroxypent-4-enoate
CID 174703814
1,6-Heptadiene-4-carboxylic acid, 4-hydroxy-, ethyl ester
CID 549745
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 10975951
methyl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 13070183
methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490551
methyl (3R)-2-hydroxy-3-methylpent-4-enoate
CID 134904636
Methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate
CID 134907128

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
The IUPAC name of methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate (CID 59873548) is methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
The canonical SMILES for methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate is C=C[C@H](C)[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
The InChIKey is QLNCVAYINHOXJR-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-6(2)8(3,10)7(9)11-4/h5-6,10H,1H2,2-4H3/t6-,8-/m0/s1.
What are the key properties of methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 59873548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).