8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid

C16H26O6 — CID 155658735

IUPAC8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
SMILESC=C(C)C(=O)OC(C)(C)COC(=O)CCCCCCC(=O)O
InChIInChI=1S/C16H26O6/c1-12(2)15(20)22-16(3,4)11-21-14(19)10-8-6-5-7-9-13(17)18/h1,5-11H2,2-4H3,(H,17,18)
InChIKeyQGYXFPHYNYSLLF-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.85
Rot. Bonds11

About 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid

8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid (PubChem CID 155658735) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
PubChem CID155658735
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
SMILESC=C(C)C(=O)OC(C)(C)COC(=O)CCCCCCC(=O)O
InChIInChI=1S/C16H26O6/c1-12(2)15(20)22-16(3,4)11-21-14(19)10-8-6-5-7-9-13(17)18/h1,5-11H2,2-4H3,(H,17,18)
InChIKeyQGYXFPHYNYSLLF-UHFFFAOYSA-N
XLogP2.85
TPSA89.90 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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid
CID 155658730
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
CID 141349947
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 165366272
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
CID 87582050
(2-methyl-1-phosphorosooxypropan-2-yl) 2-methylprop-2-enoate
CID 150505910

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid?
The IUPAC name of 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid (CID 155658735) is 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid.
What is the SMILES notation for 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid?
The canonical SMILES for 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid is C=C(C)C(=O)OC(C)(C)COC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid?
The InChIKey is QGYXFPHYNYSLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-12(2)15(20)22-16(3,4)11-21-14(19)10-8-6-5-7-9-13(17)18/h1,5-11H2,2-4H3,(H,17,18).
What are the key properties of 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid?
8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid is sourced from PubChem (CID 155658735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).