sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride

C5H8FNaO3 — CID 173046033

IUPACsodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
SMILESCCOC(=O)C(F)=CO.[H-].[Na+]
InChIInChI=1S/C5H7FO3.Na.H/c1-2-9-5(8)4(6)3-7;;/h3,7H,2H2,1H3;;/q;+1;-1
InChIKeyPZVIQCPSBZTPLQ-UHFFFAOYSA-N
MW158.10 g/mol
LogP-1.97
Rot. Bonds2

About sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride

sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride (PubChem CID 173046033) has the molecular formula C5H8FNaO3 and a molecular weight of 158.10 g/mol. Its IUPAC name is sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride.

Molecular Properties

Compound Namesodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
PubChem CID173046033
Molecular FormulaC5H8FNaO3
Molecular Weight158.10 g/mol
Exact Mass158.04
IUPAC Namesodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
SMILESCCOC(=O)C(F)=CO.[H-].[Na+]
InChIInChI=1S/C5H7FO3.Na.H/c1-2-9-5(8)4(6)3-7;;/h3,7H,2H2,1H3;;/q;+1;-1
InChIKeyPZVIQCPSBZTPLQ-UHFFFAOYSA-N
XLogP-1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.10
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70369383
ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
CID 71480714
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
ethyl (Z,4R)-2-fluoro-5-hydroxy-4-methylpent-2-enoate
CID 15709367
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl 2,3-difluorobut-2-enoate
CID 73190120
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride?
The IUPAC name of sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride (CID 173046033) is sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride.
What is the SMILES notation for sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride?
The canonical SMILES for sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride is CCOC(=O)C(F)=CO.[H-].[Na+].
What is the InChIKey of sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride?
The InChIKey is PZVIQCPSBZTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO3.Na.H/c1-2-9-5(8)4(6)3-7;;/h3,7H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride?
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride has a molecular weight of 158.10 g/mol, XLogP of -1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride is sourced from PubChem (CID 173046033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).