2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium

C13H27NO4 — CID 159438635

IUPAC2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
SMILESCCC(CC(C)C)(C(=O)[O-])C(=O)O.C[N+](C)(C)C
InChIInChI=1S/C9H16O4.C4H12N/c1-4-9(7(10)11,8(12)13)5-6(2)3;1-5(2,3)4/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);1-4H3/q;+1/p-1
InChIKeyLRWWLFHFFHVWJF-UHFFFAOYSA-M
MW261.36 g/mol
LogP0.59
Rot. Bonds5

About 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium

2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium (PubChem CID 159438635) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium.

Molecular Properties

Compound Name2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
PubChem CID159438635
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
SMILESCCC(CC(C)C)(C(=O)[O-])C(=O)O.C[N+](C)(C)C
InChIInChI=1S/C9H16O4.C4H12N/c1-4-9(7(10)11,8(12)13)5-6(2)3;1-5(2,3)4/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);1-4H3/q;+1/p-1
InChIKeyLRWWLFHFFHVWJF-UHFFFAOYSA-M
XLogP0.59
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
1-methylpentane-1,3,3-tricarboxylic acid
CID 23423170
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
CID 173091760
(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid
CID 57229221
(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid
CID 174588607
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
2-carboxy-2-(trimethylazaniumyl)butanoate
CID 22046213
2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium?
The IUPAC name of 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium (CID 159438635) is 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium.
What is the SMILES notation for 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium?
The canonical SMILES for 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium is CCC(CC(C)C)(C(=O)[O-])C(=O)O.C[N+](C)(C)C.
What is the InChIKey of 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium?
The InChIKey is LRWWLFHFFHVWJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O4.C4H12N/c1-4-9(7(10)11,8(12)13)5-6(2)3;1-5(2,3)4/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);1-4H3/q;+1/p-1.
What are the key properties of 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium?
2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium has a molecular weight of 261.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium is sourced from PubChem (CID 159438635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).