4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid

C14H24O6 — CID 58715917

IUPAC4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
SMILESCCC(C)(C)C(=O)OCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C14H24O6/c1-4-14(2,3)13(18)20-10-6-5-9-19-12(17)8-7-11(15)16/h4-10H2,1-3H3,(H,15,16)
InChIKeyIAADTFHWOKDQRH-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.15
Rot. Bonds10

About 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid

4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid (PubChem CID 58715917) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
PubChem CID58715917
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
SMILESCCC(C)(C)C(=O)OCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C14H24O6/c1-4-14(2,3)13(18)20-10-6-5-9-19-12(17)8-7-11(15)16/h4-10H2,1-3H3,(H,15,16)
InChIKeyIAADTFHWOKDQRH-UHFFFAOYSA-N
XLogP2.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
pentyl 2,2-dimethylbutanoate
CID 59940538
4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
tridecyl 2,2-dimethylbutanoate
CID 59651442
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
CID 88551530
CID 59853365
CID 59853365
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
CID 172796550
CID 172796550

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid (CID 58715917) is 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid is CCC(C)(C)C(=O)OCCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid?
The InChIKey is IAADTFHWOKDQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-14(2,3)13(18)20-10-6-5-9-19-12(17)8-7-11(15)16/h4-10H2,1-3H3,(H,15,16).
What are the key properties of 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid?
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 58715917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).