2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid

C13H24O4 — CID 89399035

IUPAC2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid
SMILESCOC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)
InChIKeyZYRGOLLCVQYYMN-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.57
Rot. Bonds3

About 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid

2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid (PubChem CID 89399035) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid
PubChem CID89399035
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid
SMILESCOC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)
InChIKeyZYRGOLLCVQYYMN-UHFFFAOYSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid?
The IUPAC name of 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid (CID 89399035) is 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid is COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid?
The InChIKey is ZYRGOLLCVQYYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid?
2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methoxycarbonyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 89399035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).