6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid

C16H26O6 — CID 90417667

IUPAC6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid
SMILESCC(C)CCC(CC(C)C)OC(=O)C(=O)CCC(=O)C(=O)O
InChIInChI=1S/C16H26O6/c1-10(2)5-6-12(9-11(3)4)22-16(21)14(18)8-7-13(17)15(19)20/h10-12H,5-9H2,1-4H3,(H,19,20)
InChIKeyPBIDAHPYTBMOHI-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.38
Rot. Bonds11

About 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid

6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid (PubChem CID 90417667) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid.

Molecular Properties

Compound Name6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid
PubChem CID90417667
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid
SMILESCC(C)CCC(CC(C)C)OC(=O)C(=O)CCC(=O)C(=O)O
InChIInChI=1S/C16H26O6/c1-10(2)5-6-12(9-11(3)4)22-16(21)14(18)8-7-13(17)15(19)20/h10-12H,5-9H2,1-4H3,(H,19,20)
InChIKeyPBIDAHPYTBMOHI-UHFFFAOYSA-N
XLogP2.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl 5-methyl-2-oxohexanoate
CID 18370667
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 89091473
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid
CID 158476016
bis(2-methyloctan-4-yl) hexanedioate
CID 88664720
5-chloro-2-oxohexanoic acid
CID 138753393
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983
2-(3-methylbutyl)-4-oxopentanedioic acid
CID 11615539
5-decan-5-yloxy-2,4,5-trioxopentanoic acid
CID 90415371

Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid?
The IUPAC name of 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid (CID 90417667) is 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid.
What is the SMILES notation for 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid?
The canonical SMILES for 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid is CC(C)CCC(CC(C)C)OC(=O)C(=O)CCC(=O)C(=O)O.
What is the InChIKey of 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid?
The InChIKey is PBIDAHPYTBMOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-10(2)5-6-12(9-11(3)4)22-16(21)14(18)8-7-13(17)15(19)20/h10-12H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid?
6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid is sourced from PubChem (CID 90417667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).