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

C7H12Na2O2 — CID 173032762

IUPACdisodium;buta-1,3-diene;hydride;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC=C.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H6.C3H4O2.2Na.2H/c1-3-4-2;1-2-3(4)5;;;;/h3-4H,1-2H2;2H,1H2,(H,4,5);;;;/q;;2*+1;2*-1
InChIKeyBIKSODDOPHCAQO-UHFFFAOYSA-N
MW174.15 g/mol
LogP-4.15
Rot. Bonds2

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

disodium;buta-1,3-diene;hydride;prop-2-enoic acid (PubChem CID 173032762) has the molecular formula C7H12Na2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is disodium;buta-1,3-diene;hydride;prop-2-enoic acid.

Molecular Properties

Compound Namedisodium;buta-1,3-diene;hydride;prop-2-enoic acid
PubChem CID173032762
Molecular FormulaC7H12Na2O2
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Namedisodium;buta-1,3-diene;hydride;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC=C.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H6.C3H4O2.2Na.2H/c1-3-4-2;1-2-3(4)5;;;;/h3-4H,1-2H2;2H,1H2,(H,4,5);;;;/q;;2*+1;2*-1
InChIKeyBIKSODDOPHCAQO-UHFFFAOYSA-N
XLogP-4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-4.15
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

sodium;buta-1,3-diene;hydride;prop-2-enoic acid
CID 173229476
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
Acrylic acid potassium salt
CID 87124626
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
prop-2-enoic acid;pentahydrobromide
CID 172798031

Frequently Asked Questions

What is the IUPAC name of disodium;buta-1,3-diene;hydride;prop-2-enoic acid?
The IUPAC name of disodium;buta-1,3-diene;hydride;prop-2-enoic acid (CID 173032762) is disodium;buta-1,3-diene;hydride;prop-2-enoic acid.
What is the SMILES notation for disodium;buta-1,3-diene;hydride;prop-2-enoic acid?
The canonical SMILES for disodium;buta-1,3-diene;hydride;prop-2-enoic acid is C=CC(=O)O.C=CC=C.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;buta-1,3-diene;hydride;prop-2-enoic acid?
The InChIKey is BIKSODDOPHCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C3H4O2.2Na.2H/c1-3-4-2;1-2-3(4)5;;;;/h3-4H,1-2H2;2H,1H2,(H,4,5);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;buta-1,3-diene;hydride;prop-2-enoic acid?
disodium;buta-1,3-diene;hydride;prop-2-enoic acid has a molecular weight of 174.15 g/mol, XLogP of -4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;buta-1,3-diene;hydride;prop-2-enoic acid is sourced from PubChem (CID 173032762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).