dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate

C27H41K2NaO11 — CID 158317878

IUPACdipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(=O)/C(C)=C/C.C/C=C(\C)C(=O)[O-].C/C=C/OC(=O)/C(C)=C/C.CCC=O.O=CO[O-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C10H14O3.C8H12O2.C5H8O2.C3H6O.CH2O3.2K.Na.H/c1-5-7(3)9(11)13-10(12)8(4)6-2;1-4-6-10-8(9)7(3)5-2;1-3-4(2)5(6)7;1-2-3-4;2-1-4-3;;;;/h5-6H,1-4H3;4-6H,1-3H3;3H,1-2H3,(H,6,7);3H,2H2,1H3;1,3H;;;;/q;;;;;3*+1;-1/p-2/b7-5+,8-6+;6-4+,7-5+;4-3+;;;;;;
InChIKeyMFIPJFLEJWYOBJ-JJAUDUGGSA-L
MW642.80 g/mol
LogP-6.12
Rot. Bonds7

About dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate

dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate (PubChem CID 158317878) has the molecular formula C27H41K2NaO11 and a molecular weight of 642.80 g/mol. Its IUPAC name is dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Namedipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
PubChem CID158317878
Molecular FormulaC27H41K2NaO11
Molecular Weight642.80 g/mol
Exact Mass642.18
IUPAC Namedipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(=O)/C(C)=C/C.C/C=C(\C)C(=O)[O-].C/C=C/OC(=O)/C(C)=C/C.CCC=O.O=CO[O-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C10H14O3.C8H12O2.C5H8O2.C3H6O.CH2O3.2K.Na.H/c1-5-7(3)9(11)13-10(12)8(4)6-2;1-4-6-10-8(9)7(3)5-2;1-3-4(2)5(6)7;1-2-3-4;2-1-4-3;;;;/h5-6H,1-4H3;4-6H,1-3H3;3H,1-2H3,(H,6,7);3H,2H2,1H3;1,3H;;;;/q;;;;;3*+1;-1/p-2/b7-5+,8-6+;6-4+,7-5+;4-3+;;;;;;
InChIKeyMFIPJFLEJWYOBJ-JJAUDUGGSA-L
XLogP-6.12
TPSA176.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 5-6.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

2-methylbut-2-enoate
CID 20982153
gallium tris((Z)-2-methylbut-2-enoate)
CID 175178881
butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
CID 161226896
hex-1-enyl (Z)-2-methylbut-2-enoate
CID 88637714
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263
(E)-2-methylpent-2-enoate
CID 7006461
prop-1-enyl 2,2-diethylbutanoate
CID 171785372
[(E)-prop-1-enyl] acetate
CID 637917
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
prop-1-enyl 2-ethylidenehexanoate
CID 141345152
lithium;bis(prop-1-enyl) carbonate;hydride
CID 174406437

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate (CID 158317878) is dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(=O)/C(C)=C/C.C/C=C(\C)C(=O)[O-].C/C=C/OC(=O)/C(C)=C/C.CCC=O.O=CO[O-].[H-].[K+].[K+].[Na+].
What is the InChIKey of dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is MFIPJFLEJWYOBJ-JJAUDUGGSA-L. The full InChI is InChI=1S/C10H14O3.C8H12O2.C5H8O2.C3H6O.CH2O3.2K.Na.H/c1-5-7(3)9(11)13-10(12)8(4)6-2;1-4-6-10-8(9)7(3)5-2;1-3-4(2)5(6)7;1-2-3-4;2-1-4-3;;;;/h5-6H,1-4H3;4-6H,1-3H3;3H,1-2H3,(H,6,7);3H,2H2,1H3;1,3H;;;;/q;;;;;3*+1;-1/p-2/b7-5+,8-6+;6-4+,7-5+;4-3+;;;;;;.
What are the key properties of dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 642.80 g/mol, XLogP of -6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 158317878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).