sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate

C5H7NaO4 — CID 101368713

IUPACsodium (2S)-2-hydroperoxy-2-methylbut-3-enoate
SMILESC=C[C@](C)(OO)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O4.Na/c1-3-5(2,9-8)4(6)7;/h3,8H,1H2,2H3,(H,6,7);/q;+1/p-1/t5-;/m0./s1
InChIKeyHCCHLVZUQNVOME-JEDNCBNOSA-M
MW154.10 g/mol
LogP-3.83
Rot. Bonds3

About sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate

sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate (PubChem CID 101368713) has the molecular formula C5H7NaO4 and a molecular weight of 154.10 g/mol. Its IUPAC name is sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate.

Molecular Properties

Compound Namesodium (2S)-2-hydroperoxy-2-methylbut-3-enoate
PubChem CID101368713
Molecular FormulaC5H7NaO4
Molecular Weight154.10 g/mol
Exact Mass154.02
IUPAC Namesodium (2S)-2-hydroperoxy-2-methylbut-3-enoate
SMILESC=C[C@](C)(OO)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O4.Na/c1-3-5(2,9-8)4(6)7;/h3,8H,1H2,2H3,(H,6,7);/q;+1/p-1/t5-;/m0./s1
InChIKeyHCCHLVZUQNVOME-JEDNCBNOSA-M
XLogP-3.83
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.10
LogP ≤ 5-3.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-2-methylbut-3-enoic acid
CID 164724816
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
disodium;prop-1-ene;carbonate
CID 174861808
pentasodium;ethene;pentaacetate
CID 172708449
3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
disodium;ethene;carbonate
CID 159038697
methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate
CID 59941638
potassium 2,2-dimethylpropanoate
CID 23662159
iodanium 2,2-dimethylpropanoate
CID 172810367
2,2-dimethylpropanoate;palladium
CID 146681285
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate?
The IUPAC name of sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate (CID 101368713) is sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate.
What is the SMILES notation for sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate?
The canonical SMILES for sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate is C=C[C@](C)(OO)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate?
The InChIKey is HCCHLVZUQNVOME-JEDNCBNOSA-M. The full InChI is InChI=1S/C5H8O4.Na/c1-3-5(2,9-8)4(6)7;/h3,8H,1H2,2H3,(H,6,7);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate?
sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate has a molecular weight of 154.10 g/mol, XLogP of -3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-hydroperoxy-2-methylbut-3-enoate is sourced from PubChem (CID 101368713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).