[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate

C20H36O6 — CID 59988006

IUPAC[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)C(C)CC
InChIInChI=1S/C20H36O6/c1-9-14(3)16(21)24-11-19(5,6)12-26-18(23)20(7,8)13-25-17(22)15(4)10-2/h14-15H,9-13H2,1-8H3
InChIKeyWARGAHPWZUFODE-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.76
Rot. Bonds11

About [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate

[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate (PubChem CID 59988006) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
PubChem CID59988006
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)C(C)CC
InChIInChI=1S/C20H36O6/c1-9-14(3)16(21)24-11-19(5,6)12-26-18(23)20(7,8)13-25-17(22)15(4)10-2/h14-15H,9-13H2,1-8H3
InChIKeyWARGAHPWZUFODE-UHFFFAOYSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate (CID 59988006) is [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate is CCC(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)C(C)CC.
What is the InChIKey of [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate?
The InChIKey is WARGAHPWZUFODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-9-14(3)16(21)24-11-19(5,6)12-26-18(23)20(7,8)13-25-17(22)15(4)10-2/h14-15H,9-13H2,1-8H3.
What are the key properties of [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate?
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate has a molecular weight of 372.50 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate is sourced from PubChem (CID 59988006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).