2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid

C13H24O4 — CID 57151301

IUPAC2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid
SMILESCCC(C)C(C)OC(=O)C(CC)(CC)C(=O)O
InChIInChI=1S/C13H24O4/c1-6-9(4)10(5)17-12(16)13(7-2,8-3)11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyHLCDSKQDSWWXEC-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.86
Rot. Bonds7

About 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid

2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid (PubChem CID 57151301) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid
PubChem CID57151301
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid
SMILESCCC(C)C(C)OC(=O)C(CC)(CC)C(=O)O
InChIInChI=1S/C13H24O4/c1-6-9(4)10(5)17-12(16)13(7-2,8-3)11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyHLCDSKQDSWWXEC-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid?
The IUPAC name of 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid (CID 57151301) is 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid is CCC(C)C(C)OC(=O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid?
The InChIKey is HLCDSKQDSWWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-9(4)10(5)17-12(16)13(7-2,8-3)11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid?
2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid is sourced from PubChem (CID 57151301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).