5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid

C21H38O6 — CID 88883791

IUPAC5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C21H38O6/c1-13(26-19(5,6)7)16(24)20(8,9)21(10,11)27-14(12-15(22)23)17(25)18(2,3)4/h13-14H,12H2,1-11H3,(H,22,23)
InChIKeyBOJKTUAJESAZGZ-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.04
Rot. Bonds9

About 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid

5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid (PubChem CID 88883791) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid
PubChem CID88883791
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C21H38O6/c1-13(26-19(5,6)7)16(24)20(8,9)21(10,11)27-14(12-15(22)23)17(25)18(2,3)4/h13-14H,12H2,1-11H3,(H,22,23)
InChIKeyBOJKTUAJESAZGZ-UHFFFAOYSA-N
XLogP4.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 123158009
5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 89166063
5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide
CID 89227428
2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one
CID 89185633
2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
CID 89185610
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate
CID 89185642
2-(1-carboxyethoxy)butanedioic acid
CID 18176039
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(2S,3R)-2-ethyl-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 143229027
2-methyl-2-propan-2-yloxypropane;propan-2-yl 2,2-dimethylpropanoate;2,2,4-trimethylpentan-3-one
CID 160553098

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid?
The IUPAC name of 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid (CID 88883791) is 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid.
What is the SMILES notation for 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid?
The canonical SMILES for 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid?
The InChIKey is BOJKTUAJESAZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-13(26-19(5,6)7)16(24)20(8,9)21(10,11)27-14(12-15(22)23)17(25)18(2,3)4/h13-14H,12H2,1-11H3,(H,22,23).
What are the key properties of 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid?
5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid has a molecular weight of 386.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 88883791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).