[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate

C21H42O6 — CID 89309308

IUPAC[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CCOCOC(C)(C)C)COCOCC(C)(C)C
InChIInChI=1S/C21H42O6/c1-10-21(8,9)18(22)27-17(11-12-23-16-26-20(5,6)7)13-24-15-25-14-19(2,3)4/h17H,10-16H2,1-9H3
InChIKeyZSSDDODJKFQZCI-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.55
Rot. Bonds13

About [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate

[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 89309308) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate
PubChem CID89309308
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CCOCOC(C)(C)C)COCOCC(C)(C)C
InChIInChI=1S/C21H42O6/c1-10-21(8,9)18(22)27-17(11-12-23-16-26-20(5,6)7)13-24-15-25-14-19(2,3)4/h17H,10-16H2,1-9H3
InChIKeyZSSDDODJKFQZCI-UHFFFAOYSA-N
XLogP4.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate (CID 89309308) is [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CCOCOC(C)(C)C)COCOCC(C)(C)C.
What is the InChIKey of [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is ZSSDDODJKFQZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6/c1-10-21(8,9)18(22)27-17(11-12-23-16-26-20(5,6)7)13-24-15-25-14-19(2,3)4/h17H,10-16H2,1-9H3.
What are the key properties of [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate?
[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 390.56 g/mol, XLogP of 4.55, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89309308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).