1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate

C25H40O11 — CID 90167725

IUPAC1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate
SMILESCCC(=O)OCC(COC(=O)CC)(COC(=O)CC)COC(=O)CC(C)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40O11/c1-9-18(27)32-13-25(14-33-19(28)10-2,15-34-20(29)11-3)16-35-21(30)12-24(8,17(4)26)22(31)36-23(5,6)7/h9-16H2,1-8H3
InChIKeyFWBGXBUMUCJCND-UHFFFAOYSA-N
MW516.58 g/mol
LogP2.70
Rot. Bonds15

About 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate

1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate (PubChem CID 90167725) has the molecular formula C25H40O11 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate
PubChem CID90167725
Molecular FormulaC25H40O11
Molecular Weight516.58 g/mol
Exact Mass516.26
IUPAC Name1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate
SMILESCCC(=O)OCC(COC(=O)CC)(COC(=O)CC)COC(=O)CC(C)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40O11/c1-9-18(27)32-13-25(14-33-19(28)10-2,15-34-20(29)11-3)16-35-21(30)12-24(8,17(4)26)22(31)36-23(5,6)7/h9-16H2,1-8H3
InChIKeyFWBGXBUMUCJCND-UHFFFAOYSA-N
XLogP2.70
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate
CID 175589299
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
tert-butyl propanoate;hydrobromide
CID 172778720
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
2,2,2-triaminoethyl propanoate
CID 163440168
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54139395

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate (CID 90167725) is 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate is CCC(=O)OCC(COC(=O)CC)(COC(=O)CC)COC(=O)CC(C)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate?
The InChIKey is FWBGXBUMUCJCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O11/c1-9-18(27)32-13-25(14-33-19(28)10-2,15-34-20(29)11-3)16-35-21(30)12-24(8,17(4)26)22(31)36-23(5,6)7/h9-16H2,1-8H3.
What are the key properties of 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate?
1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate has a molecular weight of 516.58 g/mol, XLogP of 2.70, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate is sourced from PubChem (CID 90167725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).