4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate

C13H25O6P — CID 158206263

IUPAC4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)(C)C)P(C)(=O)OCC
InChIInChI=1S/C13H25O6P/c1-7-17-12(15)10(20(6,16)18-8-2)9-11(14)19-13(3,4)5/h10H,7-9H2,1-6H3
InChIKeyZZIHUVQPEDJTDE-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.59
Rot. Bonds7

About 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate

4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate (PubChem CID 158206263) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate
PubChem CID158206263
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)(C)C)P(C)(=O)OCC
InChIInChI=1S/C13H25O6P/c1-7-17-12(15)10(20(6,16)18-8-2)9-11(14)19-13(3,4)5/h10H,7-9H2,1-6H3
InChIKeyZZIHUVQPEDJTDE-UHFFFAOYSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate (CID 158206263) is 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate is CCOC(=O)C(CC(=O)OC(C)(C)C)P(C)(=O)OCC.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate?
The InChIKey is ZZIHUVQPEDJTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-7-17-12(15)10(20(6,16)18-8-2)9-11(14)19-13(3,4)5/h10H,7-9H2,1-6H3.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate?
4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate has a molecular weight of 308.31 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate is sourced from PubChem (CID 158206263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).