(4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate

C15H28O4 — CID 88968507

IUPAC(4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate
SMILESCC(C)OC(C)C(=O)OC(C)C(=O)C(C)(C)C(C)C
InChIInChI=1S/C15H28O4/c1-9(2)15(7,8)13(16)11(5)19-14(17)12(6)18-10(3)4/h9-12H,1-8H3
InChIKeyHYYDIQOCHIXXJN-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.98
Rot. Bonds7

About (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate

(4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate (PubChem CID 88968507) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate.

Molecular Properties

Compound Name(4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate
PubChem CID88968507
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate
SMILESCC(C)OC(C)C(=O)OC(C)C(=O)C(C)(C)C(C)C
InChIInChI=1S/C15H28O4/c1-9(2)15(7,8)13(16)11(5)19-14(17)12(6)18-10(3)4/h9-12H,1-8H3
InChIKeyHYYDIQOCHIXXJN-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4,4-dimethyl-3-oxopentan-2-yl)oxy-1-oxopropan-2-yl] 2-methylpropanoate
CID 126705693
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405
[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 58669031
1-propan-2-yloxyethyl 2-acetyloxypropanoate
CID 171574286
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
bis(trichloromethyl) carbonate;2-propan-2-yloxypropane
CID 175047410
propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772
(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate
CID 89079295
2,3-dimethylbutan-2-yl carbamate
CID 20975410
(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
CID 90336510
carbonic acid;2-propan-2-yloxypropane
CID 158018053

Frequently Asked Questions

What is the IUPAC name of (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate?
The IUPAC name of (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate (CID 88968507) is (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate.
What is the SMILES notation for (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate?
The canonical SMILES for (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate is CC(C)OC(C)C(=O)OC(C)C(=O)C(C)(C)C(C)C.
What is the InChIKey of (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate?
The InChIKey is HYYDIQOCHIXXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-9(2)15(7,8)13(16)11(5)19-14(17)12(6)18-10(3)4/h9-12H,1-8H3.
What are the key properties of (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate?
(4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate has a molecular weight of 272.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5-trimethyl-3-oxohexan-2-yl) 2-propan-2-yloxypropanoate is sourced from PubChem (CID 88968507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).