3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid

C13H24O4 — CID 87932227

IUPAC3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)CC(OC(=O)C(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C13H24O4/c1-8(2)7-10(9(3)4)17-12(16)13(5,6)11(14)15/h8-10H,7H2,1-6H3,(H,14,15)
InChIKeyFZLUEJWNEAHLAI-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.71
Rot. Bonds6

About 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid

3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 87932227) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID87932227
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)CC(OC(=O)C(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C13H24O4/c1-8(2)7-10(9(3)4)17-12(16)13(5,6)11(14)15/h8-10H,7H2,1-6H3,(H,14,15)
InChIKeyFZLUEJWNEAHLAI-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.71
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 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid (CID 87932227) is 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid is CC(C)CC(OC(=O)C(C)(C)C(=O)O)C(C)C.
What is the InChIKey of 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is FZLUEJWNEAHLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)7-10(9(3)4)17-12(16)13(5,6)11(14)15/h8-10H,7H2,1-6H3,(H,14,15).
What are the key properties of 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid?
3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 87932227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).