[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate

C31H52O11 — CID 71434778

IUPAC[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(C=O)OC(=O)C(C)(C)C
InChIInChI=1S/C31H52O11/c1-27(2,3)22(33)38-17-19(40-24(35)29(7,8)9)21(42-26(37)31(13,14)15)20(41-25(36)30(10,11)12)18(16-32)39-23(34)28(4,5)6/h16,18-21H,17H2,1-15H3
InChIKeyLUCIQCKTVWPUIY-UHFFFAOYSA-N
MW600.75 g/mol
LogP4.61
Rot. Bonds10

About [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate

[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate (PubChem CID 71434778) has the molecular formula C31H52O11 and a molecular weight of 600.75 g/mol. Its IUPAC name is [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate
PubChem CID71434778
Molecular FormulaC31H52O11
Molecular Weight600.75 g/mol
Exact Mass600.35
IUPAC Name[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(C=O)OC(=O)C(C)(C)C
InChIInChI=1S/C31H52O11/c1-27(2,3)22(33)38-17-19(40-24(35)29(7,8)9)21(42-26(37)31(13,14)15)20(41-25(36)30(10,11)12)18(16-32)39-23(34)28(4,5)6/h16,18-21H,17H2,1-15H3
InChIKeyLUCIQCKTVWPUIY-UHFFFAOYSA-N
XLogP4.61
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
CID 518752
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
CID 122405883

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate (CID 71434778) is [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(C=O)OC(=O)C(C)(C)C.
What is the InChIKey of [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate?
The InChIKey is LUCIQCKTVWPUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O11/c1-27(2,3)22(33)38-17-19(40-24(35)29(7,8)9)21(42-26(37)31(13,14)15)20(41-25(36)30(10,11)12)18(16-32)39-23(34)28(4,5)6/h16,18-21H,17H2,1-15H3.
What are the key properties of [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate?
[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate has a molecular weight of 600.75 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71434778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).