sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate

C7H9NaO5 — CID 174802772

IUPACsodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
SMILESC=CC(=O)OC(=O)CC(=O)OC.[H-].[Na+]
InChIInChI=1S/C7H8O5.Na.H/c1-3-5(8)12-7(10)4-6(9)11-2;;/h3H,1,4H2,2H3;;/q;+1;-1
InChIKeyURBWTEFWHVHMRM-UHFFFAOYSA-N
MW196.13 g/mol
LogP-3.08
Rot. Bonds3

About sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate

sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate (PubChem CID 174802772) has the molecular formula C7H9NaO5 and a molecular weight of 196.13 g/mol. Its IUPAC name is sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate.

Molecular Properties

Compound Namesodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
PubChem CID174802772
Molecular FormulaC7H9NaO5
Molecular Weight196.13 g/mol
Exact Mass196.03
IUPAC Namesodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
SMILESC=CC(=O)OC(=O)CC(=O)OC.[H-].[Na+]
InChIInChI=1S/C7H8O5.Na.H/c1-3-5(8)12-7(10)4-6(9)11-2;;/h3H,1,4H2,2H3;;/q;+1;-1
InChIKeyURBWTEFWHVHMRM-UHFFFAOYSA-N
XLogP-3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-3.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803239
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803065
trisodium;3-O-formyl 1-O-methyl propanedioate;hydride
CID 173454112
diprop-2-enoyl pentanedioate
CID 54164041
CID 87726616
CID 87726616
bis(methyl prop-2-enoate);propane
CID 160610529
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
(2-fluoroacetyl) 2-fluoroacetate;methyl prop-2-enoate
CID 162057349
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate
CID 174803135
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate?
The IUPAC name of sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate (CID 174802772) is sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate.
What is the SMILES notation for sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate?
The canonical SMILES for sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate is C=CC(=O)OC(=O)CC(=O)OC.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate?
The InChIKey is URBWTEFWHVHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5.Na.H/c1-3-5(8)12-7(10)4-6(9)11-2;;/h3H,1,4H2,2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate?
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate has a molecular weight of 196.13 g/mol, XLogP of -3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate is sourced from PubChem (CID 174802772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).