methyl (3S)-2-hydroxy-3-methylpent-4-enoate

C7H12O3 — CID 134979067

IUPACmethyl (3S)-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@H](C)C(O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h4-6,8H,1H2,2-3H3/t5-,6?/m0/s1
InChIKeyFTTKUTRJDBLISQ-ZBHICJROSA-N
MW144.17 g/mol
LogP0.34
Rot. Bonds3

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

methyl (3S)-2-hydroxy-3-methylpent-4-enoate (PubChem CID 134979067) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl (3S)-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-2-hydroxy-3-methylpent-4-enoate
PubChem CID134979067
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl (3S)-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@H](C)C(O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h4-6,8H,1H2,2-3H3/t5-,6?/m0/s1
InChIKeyFTTKUTRJDBLISQ-ZBHICJROSA-N
XLogP0.34
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 ≤ 50.34
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

beta-Vinyllactic acid
CID 172026
Ethyl 2-hydroxypent-4-enoate
CID 10986362
methyl (2R)-2-hydroxypent-4-enoate
CID 13397315
3Z-Hexenyl 2R-hydroxy-3-methylbutyrate
CID 56936020
Ethyl 2-hydroxy-2-methylpent-4-enoate
CID 10909832
ethyl (2S)-2-hydroxypent-4-enoate
CID 13641069
ethyl (Z)-5-fluoro-2-hydroxypent-4-enoate
CID 102191183
Methyl 2-hydroxypent-4-enoate
CID 13397314
Methyl 2-hydroxy-2-methylpent-4-enoate
CID 24978338
methyl (2S)-2-hydroxy-2-methylpent-4-enoate
CID 121266457
3-Methylbutyl 2-fluoro-2-hydroxypent-4-enoate
CID 174703814
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 10975951

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of methyl (3S)-2-hydroxy-3-methylpent-4-enoate (CID 134979067) is methyl (3S)-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for methyl (3S)-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for methyl (3S)-2-hydroxy-3-methylpent-4-enoate is C=C[C@H](C)C(O)C(=O)OC.
What is the InChIKey of methyl (3S)-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is FTTKUTRJDBLISQ-ZBHICJROSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h4-6,8H,1H2,2-3H3/t5-,6?/m0/s1.
What are the key properties of methyl (3S)-2-hydroxy-3-methylpent-4-enoate?
methyl (3S)-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 134979067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).