5-(6,6-dimethylheptoxy)-5-oxopentanoic acid

C14H26O4 — CID 154349914

IUPAC5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
SMILESCC(C)(C)CCCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C14H26O4/c1-14(2,3)10-5-4-6-11-18-13(17)9-7-8-12(15)16/h4-11H2,1-3H3,(H,15,16)
InChIKeyCMPUQKUTZVLDCH-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds9

About 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid

5-(6,6-dimethylheptoxy)-5-oxopentanoic acid (PubChem CID 154349914) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
PubChem CID154349914
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
SMILESCC(C)(C)CCCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C14H26O4/c1-14(2,3)10-5-4-6-11-18-13(17)9-7-8-12(15)16/h4-11H2,1-3H3,(H,15,16)
InChIKeyCMPUQKUTZVLDCH-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
decyl 6,6-dimethylheptanoate
CID 141285002
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
5-decoxy-5-oxopentanoic acid
CID 53431398
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986
7,7-dimethyloctyl 2-hydroxyacetate
CID 138647116
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
dihexyl nonanedioate;5,5-dihexylnonanedioic acid
CID 175853523
6,6-dimethylheptyl hydrogen carbonate
CID 129150337

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid (CID 154349914) is 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid is CC(C)(C)CCCCCOC(=O)CCCC(=O)O.
What is the InChIKey of 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid?
The InChIKey is CMPUQKUTZVLDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-14(2,3)10-5-4-6-11-18-13(17)9-7-8-12(15)16/h4-11H2,1-3H3,(H,15,16).
What are the key properties of 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid?
5-(6,6-dimethylheptoxy)-5-oxopentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethylheptoxy)-5-oxopentanoic acid is sourced from PubChem (CID 154349914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).