5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid

C15H26O6 — CID 167276105

IUPAC5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
SMILESCC(C)OC(C)(C)CC(C)(C)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C15H26O6/c1-10(2)20-14(3,4)9-15(5,6)21-13(19)11(16)7-8-12(17)18/h10H,7-9H2,1-6H3,(H,17,18)
InChIKeyIANSBRVYDGHZEJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.34
Rot. Bonds9

About 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid

5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid (PubChem CID 167276105) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
PubChem CID167276105
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
SMILESCC(C)OC(C)(C)CC(C)(C)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C15H26O6/c1-10(2)20-14(3,4)9-15(5,6)21-13(19)11(16)7-8-12(17)18/h10H,7-9H2,1-6H3,(H,17,18)
InChIKeyIANSBRVYDGHZEJ-UHFFFAOYSA-N
XLogP2.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
CID 146231604
6-methyl-4,5-dioxoheptanoic acid
CID 13213549
5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid
CID 155009970
4-[tri(propan-2-yloxy)methyl]dodecanoic acid
CID 151455459
4,5-dioxo-5-propanoyloxypentanoic acid
CID 87506049
butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
CID 173451741
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
CID 175090466
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid?
The IUPAC name of 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid (CID 167276105) is 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid.
What is the SMILES notation for 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid?
The canonical SMILES for 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid is CC(C)OC(C)(C)CC(C)(C)OC(=O)C(=O)CCC(=O)O.
What is the InChIKey of 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid?
The InChIKey is IANSBRVYDGHZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-10(2)20-14(3,4)9-15(5,6)21-13(19)11(16)7-8-12(17)18/h10H,7-9H2,1-6H3,(H,17,18).
What are the key properties of 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid?
5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid is sourced from PubChem (CID 167276105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).