2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid

C13H24O5 — CID 106460140

IUPAC2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
SMILESCCOC(=O)C(CC)(CCOCC(C)C)C(=O)O
InChIInChI=1S/C13H24O5/c1-5-13(11(14)15,12(16)18-6-2)7-8-17-9-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyMBIRHYKJIJNHAL-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.09
Rot. Bonds9

About 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid

2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid (PubChem CID 106460140) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
PubChem CID106460140
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
SMILESCCOC(=O)C(CC)(CCOCC(C)C)C(=O)O
InChIInChI=1S/C13H24O5/c1-5-13(11(14)15,12(16)18-6-2)7-8-17-9-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyMBIRHYKJIJNHAL-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
2-ethyl-2-methyl-4-(2-methylpropoxy)butanoic acid
CID 106454883
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
ethyl 2,2-difluoro-3-(2-methylpropoxy)propanoate
CID 165462467
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
2-amino-2-methyl-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448821
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid
CID 103974417
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
CID 91725837
2-ethyl-2-(2-propan-2-yloxyethyl)propanedioic acid
CID 59323519

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid (CID 106460140) is 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid is CCOC(=O)C(CC)(CCOCC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid?
The InChIKey is MBIRHYKJIJNHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-13(11(14)15,12(16)18-6-2)7-8-17-9-10(3)4/h10H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid?
2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid is sourced from PubChem (CID 106460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).