6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate

C15H22O6 — CID 59519855

IUPAC6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
SMILESCC(C)(C)OC(=O)CCCCC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C15H22O6/c1-15(2,3)21-13(19)7-5-4-6-12(18)20-14-10(16)8-9-11(14)17/h14H,4-9H2,1-3H3
InChIKeyAMFNQGKURMVAMA-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.73
Rot. Bonds6

About 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate

6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate (PubChem CID 59519855) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
PubChem CID59519855
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
SMILESCC(C)(C)OC(=O)CCCCC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C15H22O6/c1-15(2,3)21-13(19)7-5-4-6-12(18)20-14-10(16)8-9-11(14)17/h14H,4-9H2,1-3H3
InChIKeyAMFNQGKURMVAMA-UHFFFAOYSA-N
XLogP1.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 170690388
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250
ditert-butyl pentanedioate
CID 3016405
tert-butyl 5-(2-oxocyclododecyl)pentanoate
CID 15182772
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
CID 158409674
(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate
CID 89045390
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
CID 13025450

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate (CID 59519855) is 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate is CC(C)(C)OC(=O)CCCCC(=O)OC1C(=O)CCC1=O.
What is the InChIKey of 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate?
The InChIKey is AMFNQGKURMVAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-15(2,3)21-13(19)7-5-4-6-12(18)20-14-10(16)8-9-11(14)17/h14H,4-9H2,1-3H3.
What are the key properties of 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate?
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate has a molecular weight of 298.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate is sourced from PubChem (CID 59519855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).