4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid

C13H22O5 — CID 146231604

IUPAC4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
SMILESCC(C)(C)CC(C)(C)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C13H22O5/c1-12(2,3)8-13(4,5)18-11(17)9(14)6-7-10(15)16/h6-8H2,1-5H3,(H,15,16)
InChIKeyDHFAUIXUZHESIZ-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.18
Rot. Bonds6

About 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid

4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid (PubChem CID 146231604) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
PubChem CID146231604
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
SMILESCC(C)(C)CC(C)(C)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C13H22O5/c1-12(2,3)8-13(4,5)18-11(17)9(14)6-7-10(15)16/h6-8H2,1-5H3,(H,15,16)
InChIKeyDHFAUIXUZHESIZ-UHFFFAOYSA-N
XLogP2.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
CID 167276105
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
4,5-dioxo-5-propanoyloxypentanoic acid
CID 87506049
2,4,4-trimethylpentan-2-yl N-phosphanylcarbamate
CID 90048994
2,4,4-trimethylpentan-2-yl 2-methoxyacetate
CID 141070664
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
[2,4-dimethyl-4-(2,4,4-trimethylpentan-2-yloxy)pentan-2-yl] 2,2,4,4-tetramethylpentanoate
CID 145316987
(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate
CID 150990744
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
6-methyl-4,5-dioxoheptanoic acid
CID 13213549
5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid
CID 155009970

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid?
The IUPAC name of 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid (CID 146231604) is 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid.
What is the SMILES notation for 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid?
The canonical SMILES for 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid is CC(C)(C)CC(C)(C)OC(=O)C(=O)CCC(=O)O.
What is the InChIKey of 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid?
The InChIKey is DHFAUIXUZHESIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)8-13(4,5)18-11(17)9(14)6-7-10(15)16/h6-8H2,1-5H3,(H,15,16).
What are the key properties of 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid?
4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid is sourced from PubChem (CID 146231604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).