sodium;buta-1,3-diene;hydride;prop-2-enoic acid

C7H11NaO2 — CID 173229476

IUPACsodium;buta-1,3-diene;hydride;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC=C.[H-].[Na+]
InChIInChI=1S/C4H6.C3H4O2.Na.H/c1-3-4-2;1-2-3(4)5;;/h3-4H,1-2H2;2H,1H2,(H,4,5);;/q;;+1;-1
InChIKeyAXLDWCSKPQEGAQ-UHFFFAOYSA-N
MW150.15 g/mol
LogP-1.27
Rot. Bonds2

About sodium;buta-1,3-diene;hydride;prop-2-enoic acid

sodium;buta-1,3-diene;hydride;prop-2-enoic acid (PubChem CID 173229476) has the molecular formula C7H11NaO2 and a molecular weight of 150.15 g/mol. Its IUPAC name is sodium;buta-1,3-diene;hydride;prop-2-enoic acid.

Molecular Properties

Compound Namesodium;buta-1,3-diene;hydride;prop-2-enoic acid
PubChem CID173229476
Molecular FormulaC7H11NaO2
Molecular Weight150.15 g/mol
Exact Mass150.07
IUPAC Namesodium;buta-1,3-diene;hydride;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC=C.[H-].[Na+]
InChIInChI=1S/C4H6.C3H4O2.Na.H/c1-3-4-2;1-2-3(4)5;;/h3-4H,1-2H2;2H,1H2,(H,4,5);;/q;;+1;-1
InChIKeyAXLDWCSKPQEGAQ-UHFFFAOYSA-N
XLogP-1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

disodium;buta-1,3-diene;hydride;prop-2-enoic acid
CID 173032762
sodium;ethenamine;hydride;prop-2-enoic acid
CID 173340453
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
CID 87061462
CID 87061462
bis(prop-2-enoic acid);hydrochloride
CID 88811054
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;pentahydrobromide
CID 172798031

Frequently Asked Questions

What is the IUPAC name of sodium;buta-1,3-diene;hydride;prop-2-enoic acid?
The IUPAC name of sodium;buta-1,3-diene;hydride;prop-2-enoic acid (CID 173229476) is sodium;buta-1,3-diene;hydride;prop-2-enoic acid.
What is the SMILES notation for sodium;buta-1,3-diene;hydride;prop-2-enoic acid?
The canonical SMILES for sodium;buta-1,3-diene;hydride;prop-2-enoic acid is C=CC(=O)O.C=CC=C.[H-].[Na+].
What is the InChIKey of sodium;buta-1,3-diene;hydride;prop-2-enoic acid?
The InChIKey is AXLDWCSKPQEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C3H4O2.Na.H/c1-3-4-2;1-2-3(4)5;;/h3-4H,1-2H2;2H,1H2,(H,4,5);;/q;;+1;-1.
What are the key properties of sodium;buta-1,3-diene;hydride;prop-2-enoic acid?
sodium;buta-1,3-diene;hydride;prop-2-enoic acid has a molecular weight of 150.15 g/mol, XLogP of -1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;buta-1,3-diene;hydride;prop-2-enoic acid is sourced from PubChem (CID 173229476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).