5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one

C20H38O4 — CID 123158009

IUPAC5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
SMILESCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H38O4/c1-13(15(21)17(3,4)5)24-20(11,12)19(9,10)16(22)14(2)23-18(6,7)8/h13-14H,1-12H3
InChIKeyZBQXEARVGGHEHG-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.58
Rot. Bonds7

About 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one

5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one (PubChem CID 123158009) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one.

Molecular Properties

Compound Name5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
PubChem CID123158009
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
SMILESCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H38O4/c1-13(15(21)17(3,4)5)24-20(11,12)19(9,10)16(22)14(2)23-18(6,7)8/h13-14H,1-12H3
InChIKeyZBQXEARVGGHEHG-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one with MolForge

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Related Compounds

5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid
CID 88883791
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
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
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
[1-(4,4-dimethyl-3-oxopentan-2-yl)oxy-1-oxopropan-2-yl] 2-methylpropanoate
CID 126705693
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
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623
trimethoxysilyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175435798
(4,4-dimethyl-3-oxopentan-2-yl) 2-methoxyacetate
CID 126705697
4-methyl-2,5-bis[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 123694757
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
The IUPAC name of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one (CID 123158009) is 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one.
What is the SMILES notation for 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
The canonical SMILES for 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one is CC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
The InChIKey is ZBQXEARVGGHEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-13(15(21)17(3,4)5)24-20(11,12)19(9,10)16(22)14(2)23-18(6,7)8/h13-14H,1-12H3.
What are the key properties of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one has a molecular weight of 342.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one is sourced from PubChem (CID 123158009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).