[4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate

C13H22O5 — CID 157461813

IUPAC[4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(C)C(=O)COC(C)(C)C
InChIInChI=1S/C13H22O5/c1-9(14)6-7-12(16)18-10(2)11(15)8-17-13(3,4)5/h10H,6-8H2,1-5H3
InChIKeyBDBQSYVRBVTDBY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.67
Rot. Bonds7

About [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate

[4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate (PubChem CID 157461813) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate
PubChem CID157461813
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(C)C(=O)COC(C)(C)C
InChIInChI=1S/C13H22O5/c1-9(14)6-7-12(16)18-10(2)11(15)8-17-13(3,4)5/h10H,6-8H2,1-5H3
InChIKeyBDBQSYVRBVTDBY-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl 2-[3-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoate
CID 158022091
[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 89340517
2-oxopropyl 4-oxopentanoate
CID 56979422
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
6-[(2-methylpropan-2-yl)oxy]hexan-2-one
CID 43793724
2,2-dimethylpropanoyl 4-oxopentanoate
CID 174793048
hexane-2,5-dione
CID 8035
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072
ethyl 5-[(2-methylpropan-2-yl)oxy]-4-oxopentanoate
CID 103484901
hexan-3-yl 4-oxopentanoate
CID 175450445
6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one
CID 105125614

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate (CID 157461813) is [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate is CC(=O)CCC(=O)OC(C)C(=O)COC(C)(C)C.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate?
The InChIKey is BDBQSYVRBVTDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(14)6-7-12(16)18-10(2)11(15)8-17-13(3,4)5/h10H,6-8H2,1-5H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate?
[4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate has a molecular weight of 258.31 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl] 4-oxopentanoate is sourced from PubChem (CID 157461813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).