[tert-butyl(diethoxymethyl)phosphoryl]methylbenzene

C16H27O3P — CID 19938721

IUPAC[tert-butyl(diethoxymethyl)phosphoryl]methylbenzene
SMILESCCOC(OCC)P(=O)(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H27O3P/c1-6-18-15(19-7-2)20(17,16(3,4)5)13-14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3
InChIKeyGFPGRKGTSKOYIQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.70
Rot. Bonds7

About [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene

[tert-butyl(diethoxymethyl)phosphoryl]methylbenzene (PubChem CID 19938721) has the molecular formula C16H27O3P and a molecular weight of 298.36 g/mol. Its IUPAC name is [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene.

Molecular Properties

Compound Name[tert-butyl(diethoxymethyl)phosphoryl]methylbenzene
PubChem CID19938721
Molecular FormulaC16H27O3P
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name[tert-butyl(diethoxymethyl)phosphoryl]methylbenzene
SMILESCCOC(OCC)P(=O)(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H27O3P/c1-6-18-15(19-7-2)20(17,16(3,4)5)13-14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3
InChIKeyGFPGRKGTSKOYIQ-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene?
The IUPAC name of [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene (CID 19938721) is [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene.
What is the SMILES notation for [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene?
The canonical SMILES for [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene is CCOC(OCC)P(=O)(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene?
The InChIKey is GFPGRKGTSKOYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3P/c1-6-18-15(19-7-2)20(17,16(3,4)5)13-14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3.
What are the key properties of [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene?
[tert-butyl(diethoxymethyl)phosphoryl]methylbenzene has a molecular weight of 298.36 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(diethoxymethyl)phosphoryl]methylbenzene is sourced from PubChem (CID 19938721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).