1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate

C17H32O5 — CID 91706211

IUPAC1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C17H32O5/c1-8-11-20-14(18)17(9-2,10-3)15(19)22-13(4)12-21-16(5,6)7/h13H,8-12H2,1-7H3
InChIKeyKTTZEPZCXXYNEA-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.49
Rot. Bonds9

About 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate

1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91706211) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91706211
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C17H32O5/c1-8-11-20-14(18)17(9-2,10-3)15(19)22-13(4)12-21-16(5,6)7/h13H,8-12H2,1-7H3
InChIKeyKTTZEPZCXXYNEA-UHFFFAOYSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate (CID 91706211) is 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is KTTZEPZCXXYNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-8-11-20-14(18)17(9-2,10-3)15(19)22-13(4)12-21-16(5,6)7/h13H,8-12H2,1-7H3.
What are the key properties of 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate?
1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 316.44 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).