sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid

C13H21NaO4 — CID 23674257

IUPACsodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid
SMILESC=C.C=C(C)C(=O)O.C=C(CC(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C7H12O2.C4H6O2.C2H4.Na/c1-5(2)4-6(3)7(8)9;1-3(2)4(5)6;1-2;/h5H,3-4H2,1-2H3,(H,8,9);1H2,2H3,(H,5,6);1-2H2;/q;;;+1/p-1
InChIKeyYWBFFQNCNIZCQR-UHFFFAOYSA-M
MW264.30 g/mol
LogP-1.21
Rot. Bonds4

About sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid

sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid (PubChem CID 23674257) has the molecular formula C13H21NaO4 and a molecular weight of 264.30 g/mol. Its IUPAC name is sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namesodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid
PubChem CID23674257
Molecular FormulaC13H21NaO4
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Namesodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid
SMILESC=C.C=C(C)C(=O)O.C=C(CC(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C7H12O2.C4H6O2.C2H4.Na/c1-5(2)4-6(3)7(8)9;1-3(2)4(5)6;1-2;/h5H,3-4H2,1-2H3,(H,8,9);1H2,2H3,(H,5,6);1-2H2;/q;;;+1/p-1
InChIKeyYWBFFQNCNIZCQR-UHFFFAOYSA-M
XLogP-1.21
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
2-methylidenebutanoate;2-methylprop-2-enoic acid
CID 22645756
sodium;ethene;2-methylprop-2-enoate
CID 23688925
potassium;sodium;hydride;2-methylprop-2-enoic acid
CID 175065852
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
2,8-dimethyl-4-methylidenenonan-5-one
CID 121008739
2-methylprop-2-enoic acid;tris(propan-2-olate);titanium(3+)
CID 175340014
sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438

Frequently Asked Questions

What is the IUPAC name of sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid?
The IUPAC name of sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid (CID 23674257) is sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid.
What is the SMILES notation for sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid?
The canonical SMILES for sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid is C=C.C=C(C)C(=O)O.C=C(CC(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid?
The InChIKey is YWBFFQNCNIZCQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O2.C4H6O2.C2H4.Na/c1-5(2)4-6(3)7(8)9;1-3(2)4(5)6;1-2;/h5H,3-4H2,1-2H3,(H,8,9);1H2,2H3,(H,5,6);1-2H2;/q;;;+1/p-1.
What are the key properties of sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid?
sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 23674257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).