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

C16H30O5 — CID 91693438

IUPAC1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C16H30O5/c1-8-16(9-2,13(17)19-10-3)14(18)21-12(4)11-20-15(5,6)7/h12H,8-11H2,1-7H3
InChIKeyTWOPSTSLOZAQRH-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.10
Rot. Bonds8

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

1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate (PubChem CID 91693438) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate
PubChem CID91693438
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C16H30O5/c1-8-16(9-2,13(17)19-10-3)14(18)21-12(4)11-20-15(5,6)7/h12H,8-11H2,1-7H3
InChIKeyTWOPSTSLOZAQRH-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.10
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-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate (CID 91693438) is 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
The InChIKey is TWOPSTSLOZAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-8-16(9-2,13(17)19-10-3)14(18)21-12(4)11-20-15(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate has a molecular weight of 302.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate is sourced from PubChem (CID 91693438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).