potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate

C11H19KO4 — CID 23672133

IUPACpotassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
SMILESCCOC(=O)C(CC)(CC(C)C)C(=O)[O-].[K+]
InChIInChI=1S/C11H20O4.K/c1-5-11(9(12)13,7-8(3)4)10(14)15-6-2;/h8H,5-7H2,1-4H3,(H,12,13);/q;+1/p-1
InChIKeyOZNXZIKGZDDJOJ-UHFFFAOYSA-M
MW254.37 g/mol
LogP-2.25
Rot. Bonds6

About potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate

potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate (PubChem CID 23672133) has the molecular formula C11H19KO4 and a molecular weight of 254.37 g/mol. Its IUPAC name is potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate.

Molecular Properties

Compound Namepotassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
PubChem CID23672133
Molecular FormulaC11H19KO4
Molecular Weight254.37 g/mol
Exact Mass254.09
IUPAC Namepotassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
SMILESCCOC(=O)C(CC)(CC(C)C)C(=O)[O-].[K+]
InChIInChI=1S/C11H20O4.K/c1-5-11(9(12)13,7-8(3)4)10(14)15-6-2;/h8H,5-7H2,1-4H3,(H,12,13);/q;+1/p-1
InChIKeyOZNXZIKGZDDJOJ-UHFFFAOYSA-M
XLogP-2.25
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
CID 159438635
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
CID 174921686
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556

Frequently Asked Questions

What is the IUPAC name of potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate?
The IUPAC name of potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate (CID 23672133) is potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate.
What is the SMILES notation for potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate?
The canonical SMILES for potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate is CCOC(=O)C(CC)(CC(C)C)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate?
The InChIKey is OZNXZIKGZDDJOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O4.K/c1-5-11(9(12)13,7-8(3)4)10(14)15-6-2;/h8H,5-7H2,1-4H3,(H,12,13);/q;+1/p-1.
What are the key properties of potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate?
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate has a molecular weight of 254.37 g/mol, XLogP of -2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate is sourced from PubChem (CID 23672133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).