4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid

C16H28O6 — CID 57044388

IUPAC4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
SMILESCC(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)CCC(=O)O
InChIInChI=1S/C16H28O6/c1-10(2)14(22-15(20)11(3)4)16(5,6)9-21-13(19)8-7-12(17)18/h10-11,14H,7-9H2,1-6H3,(H,17,18)
InChIKeyICCLUZLELGLPKY-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.64
Rot. Bonds9

About 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid

4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid (PubChem CID 57044388) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
PubChem CID57044388
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
SMILESCC(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)CCC(=O)O
InChIInChI=1S/C16H28O6/c1-10(2)14(22-15(20)11(3)4)16(5,6)9-21-13(19)8-7-12(17)18/h10-11,14H,7-9H2,1-6H3,(H,17,18)
InChIKeyICCLUZLELGLPKY-UHFFFAOYSA-N
XLogP2.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
CID 173415673
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid
CID 69054041
[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
CID 89335990
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 90973916
4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 20838425
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
CID 159815109

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid (CID 57044388) is 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid is CC(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid?
The InChIKey is ICCLUZLELGLPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-10(2)14(22-15(20)11(3)4)16(5,6)9-21-13(19)8-7-12(17)18/h10-11,14H,7-9H2,1-6H3,(H,17,18).
What are the key properties of 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid?
4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid has a molecular weight of 316.39 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid is sourced from PubChem (CID 57044388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).