2-methylidenebutanedioic acid;trimethylazanium;chloride

C8H16ClNO4 — CID 157060052

IUPAC2-methylidenebutanedioic acid;trimethylazanium;chloride
SMILESC=C(CC(=O)O)C(=O)O.C[NH+](C)C.[Cl-]
InChIInChI=1S/C5H6O4.C3H9N.ClH/c1-3(5(8)9)2-4(6)7;1-4(2)3;/h1-2H2,(H,6,7)(H,8,9);1-3H3;1H
InChIKeyTXHUUZZBVAPJGC-UHFFFAOYSA-N
MW225.67 g/mol
LogP-4.13
Rot. Bonds3

About 2-methylidenebutanedioic acid;trimethylazanium;chloride

2-methylidenebutanedioic acid;trimethylazanium;chloride (PubChem CID 157060052) has the molecular formula C8H16ClNO4 and a molecular weight of 225.67 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;trimethylazanium;chloride.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;trimethylazanium;chloride
PubChem CID157060052
Molecular FormulaC8H16ClNO4
Molecular Weight225.67 g/mol
Exact Mass225.08
IUPAC Name2-methylidenebutanedioic acid;trimethylazanium;chloride
SMILESC=C(CC(=O)O)C(=O)O.C[NH+](C)C.[Cl-]
InChIInChI=1S/C5H6O4.C3H9N.ClH/c1-3(5(8)9)2-4(6)7;1-4(2)3;/h1-2H2,(H,6,7)(H,8,9);1-3H3;1H
InChIKeyTXHUUZZBVAPJGC-UHFFFAOYSA-N
XLogP-4.13
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 5-4.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
2-methylidenebutanedioic acid;sulfamic acid
CID 161051365
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599
hexadecan-1-ol;2-methylidenebutanedioic acid
CID 174634850

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;trimethylazanium;chloride?
The IUPAC name of 2-methylidenebutanedioic acid;trimethylazanium;chloride (CID 157060052) is 2-methylidenebutanedioic acid;trimethylazanium;chloride.
What is the SMILES notation for 2-methylidenebutanedioic acid;trimethylazanium;chloride?
The canonical SMILES for 2-methylidenebutanedioic acid;trimethylazanium;chloride is C=C(CC(=O)O)C(=O)O.C[NH+](C)C.[Cl-].
What is the InChIKey of 2-methylidenebutanedioic acid;trimethylazanium;chloride?
The InChIKey is TXHUUZZBVAPJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C3H9N.ClH/c1-3(5(8)9)2-4(6)7;1-4(2)3;/h1-2H2,(H,6,7)(H,8,9);1-3H3;1H.
What are the key properties of 2-methylidenebutanedioic acid;trimethylazanium;chloride?
2-methylidenebutanedioic acid;trimethylazanium;chloride has a molecular weight of 225.67 g/mol, XLogP of -4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;trimethylazanium;chloride is sourced from PubChem (CID 157060052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).