(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate

C14H22O6 — CID 165430026

IUPAC(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate
SMILESCC(C)(O)COC(C)(C)CC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C14H22O6/c1-13(2,18)8-19-14(3,4)7-11(17)20-12-9(15)5-6-10(12)16/h12,18H,5-8H2,1-4H3
InChIKeySNAMFEFLSQOVMW-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.79
Rot. Bonds6

About (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate

(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate (PubChem CID 165430026) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate
PubChem CID165430026
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate
SMILESCC(C)(O)COC(C)(C)CC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C14H22O6/c1-13(2,18)8-19-14(3,4)7-11(17)20-12-9(15)5-6-10(12)16/h12,18H,5-8H2,1-4H3
InChIKeySNAMFEFLSQOVMW-UHFFFAOYSA-N
XLogP0.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-hydroxy-2-(2-oxopropyl)propanedioate
CID 12731299
2-(1-Ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid
CID 18320835
[(3R,4S)-3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
CID 53470924
3-[(2-Methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid
CID 54084591
[(3S,4R)-3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
CID 56924032
(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid
CID 57080092
(3-Acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate
CID 71317371
[(3R,4R)-3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
CID 87229299
Tert-butyl 3-ethoxy-2-hydroxy-4-oxopentanoate
CID 91313356
3-(2-Carboxybutan-2-yloxy)pentanedioic acid
CID 117784824
Dipropan-2-yl 2-acetyl-2-hydroxybutanedioate
CID 139984200
2-Acetyl-2,3-diethoxybutanedioic acid
CID 151406843

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate?
The IUPAC name of (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate (CID 165430026) is (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate.
What is the SMILES notation for (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate?
The canonical SMILES for (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate is CC(C)(O)COC(C)(C)CC(=O)OC1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate?
The InChIKey is SNAMFEFLSQOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-13(2,18)8-19-14(3,4)7-11(17)20-12-9(15)5-6-10(12)16/h12,18H,5-8H2,1-4H3.
What are the key properties of (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate?
(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate has a molecular weight of 286.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate is sourced from PubChem (CID 165430026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).