(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate

C22H39O12P — CID 158409674

IUPAC(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
SMILESCOCCOCCOP(=O)(OCCOCCOCCCC(=O)OC1C(=O)CCC1=O)OC(C)(C)C
InChIInChI=1S/C22H39O12P/c1-22(2,3)34-35(26,31-16-14-29-11-10-27-4)32-17-15-30-13-12-28-9-5-6-20(25)33-21-18(23)7-8-19(21)24/h21H,5-17H2,1-4H3
InChIKeyPNYIOIZVQUGKTK-UHFFFAOYSA-N
MW526.52 g/mol
LogP2.26
Rot. Bonds20

About (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate

(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate (PubChem CID 158409674) has the molecular formula C22H39O12P and a molecular weight of 526.52 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
PubChem CID158409674
Molecular FormulaC22H39O12P
Molecular Weight526.52 g/mol
Exact Mass526.22
IUPAC Name(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
SMILESCOCCOCCOP(=O)(OCCOCCOCCCC(=O)OC1C(=O)CCC1=O)OC(C)(C)C
InChIInChI=1S/C22H39O12P/c1-22(2,3)34-35(26,31-16-14-29-11-10-27-4)32-17-15-30-13-12-28-9-5-6-20(25)33-21-18(23)7-8-19(21)24/h21H,5-17H2,1-4H3
InChIKeyPNYIOIZVQUGKTK-UHFFFAOYSA-N
XLogP2.26
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 10-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxydecanoate
CID 88590991
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
CID 161141248
(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate
CID 89045390
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250
2-[2-(2-methoxyethoxy)ethoxy]ethyl dimethyl phosphate
CID 140898366
bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] phosphate
CID 101216646
(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
methyl 4-[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypentanoate
CID 157328267
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
2-[3-(2-methoxyethoxy)-2-oxopropyl]cyclopentane-1,3-dione
CID 140930222
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
CID 147908523

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
The IUPAC name of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate (CID 158409674) is (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate.
What is the SMILES notation for (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
The canonical SMILES for (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate is COCCOCCOP(=O)(OCCOCCOCCCC(=O)OC1C(=O)CCC1=O)OC(C)(C)C.
What is the InChIKey of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
The InChIKey is PNYIOIZVQUGKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O12P/c1-22(2,3)34-35(26,31-16-14-29-11-10-27-4)32-17-15-30-13-12-28-9-5-6-20(25)33-21-18(23)7-8-19(21)24/h21H,5-17H2,1-4H3.
What are the key properties of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate has a molecular weight of 526.52 g/mol, XLogP of 2.26, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate is sourced from PubChem (CID 158409674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).