(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate

C17H28O7 — CID 155133411

IUPAC(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate
SMILESCC(C)(COCC(C)(C)CC(O)O)CC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C17H28O7/c1-16(2,7-13(20)21)9-23-10-17(3,4)8-14(22)24-15-11(18)5-6-12(15)19/h13,15,20-21H,5-10H2,1-4H3
InChIKeyAFMRPBVLUXFTOU-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.99
Rot. Bonds9

About (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate

(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate (PubChem CID 155133411) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate
PubChem CID155133411
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate
SMILESCC(C)(COCC(C)(C)CC(O)O)CC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C17H28O7/c1-16(2,7-13(20)21)9-23-10-17(3,4)8-14(22)24-15-11(18)5-6-12(15)19/h13,15,20-21H,5-10H2,1-4H3
InChIKeyAFMRPBVLUXFTOU-UHFFFAOYSA-N
XLogP0.99
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate
CID 165430026
(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
4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanoate
CID 155696616
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate
CID 89045390
(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
CID 122360016
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250
4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate
CID 89148627
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
CID 158409674
1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-[3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-3-methyl-5-oxopentanoyl]oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 3-methylpentanedioate
CID 126611155
1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate
CID 118684708
5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
CID 161141248

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate?
The IUPAC name of (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate (CID 155133411) is (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate.
What is the SMILES notation for (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate?
The canonical SMILES for (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate is CC(C)(COCC(C)(C)CC(O)O)CC(=O)OC1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate?
The InChIKey is AFMRPBVLUXFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7/c1-16(2,7-13(20)21)9-23-10-17(3,4)8-14(22)24-15-11(18)5-6-12(15)19/h13,15,20-21H,5-10H2,1-4H3.
What are the key properties of (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate?
(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate has a molecular weight of 344.40 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate is sourced from PubChem (CID 155133411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).