2-methylidenebutanoate;trimethylazanium;chloride

C8H17ClNO2- — CID 23504332

IUPAC2-methylidenebutanoate;trimethylazanium;chloride
SMILESC=C(CC)C(=O)[O-].C[NH+](C)C.[Cl-]
InChIInChI=1S/C5H8O2.C3H9N.ClH/c1-3-4(2)5(6)7;1-4(2)3;/h2-3H2,1H3,(H,6,7);1-3H3;1H/p-1
InChIKeyNILRHFGKHYOOQL-UHFFFAOYSA-M
MW194.68 g/mol
LogP-4.53
Rot. Bonds2

About 2-methylidenebutanoate;trimethylazanium;chloride

2-methylidenebutanoate;trimethylazanium;chloride (PubChem CID 23504332) has the molecular formula C8H17ClNO2- and a molecular weight of 194.68 g/mol. Its IUPAC name is 2-methylidenebutanoate;trimethylazanium;chloride.

Molecular Properties

Compound Name2-methylidenebutanoate;trimethylazanium;chloride
PubChem CID23504332
Molecular FormulaC8H17ClNO2-
Molecular Weight194.68 g/mol
Exact Mass194.10
IUPAC Name2-methylidenebutanoate;trimethylazanium;chloride
SMILESC=C(CC)C(=O)[O-].C[NH+](C)C.[Cl-]
InChIInChI=1S/C5H8O2.C3H9N.ClH/c1-3-4(2)5(6)7;1-4(2)3;/h2-3H2,1H3,(H,6,7);1-3H3;1H/p-1
InChIKeyNILRHFGKHYOOQL-UHFFFAOYSA-M
XLogP-4.53
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.68
LogP ≤ 5-4.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-methylidenebutanoate
CID 87611079
2-methylidenebutanoate;2-methylprop-2-enoic acid
CID 22645756
2-methylidenebutanamide;trimethylazanium;bromide
CID 87506814
zinc bis(2-methylidenehexanoate)
CID 122669315
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
propanoic acid;prop-1-en-2-olate
CID 172732515
2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
2-(fluoromethyl)prop-2-enoate
CID 18790386
CID 57352970
CID 57352970
propanoate;tin(4+)
CID 167712674
propanoate;hydrate
CID 19032208
propanoate;uranium(4+)
CID 51035197

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoate;trimethylazanium;chloride?
The IUPAC name of 2-methylidenebutanoate;trimethylazanium;chloride (CID 23504332) is 2-methylidenebutanoate;trimethylazanium;chloride.
What is the SMILES notation for 2-methylidenebutanoate;trimethylazanium;chloride?
The canonical SMILES for 2-methylidenebutanoate;trimethylazanium;chloride is C=C(CC)C(=O)[O-].C[NH+](C)C.[Cl-].
What is the InChIKey of 2-methylidenebutanoate;trimethylazanium;chloride?
The InChIKey is NILRHFGKHYOOQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2.C3H9N.ClH/c1-3-4(2)5(6)7;1-4(2)3;/h2-3H2,1H3,(H,6,7);1-3H3;1H/p-1.
What are the key properties of 2-methylidenebutanoate;trimethylazanium;chloride?
2-methylidenebutanoate;trimethylazanium;chloride has a molecular weight of 194.68 g/mol, XLogP of -4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoate;trimethylazanium;chloride is sourced from PubChem (CID 23504332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).