[butyl(diethoxymethyl)phosphoryl]methylbenzene

C16H27O3P — CID 11130293

IUPAC[butyl(diethoxymethyl)phosphoryl]methylbenzene
SMILESCCCCP(=O)(Cc1ccccc1)C(OCC)OCC
InChIInChI=1S/C16H27O3P/c1-4-7-13-20(17,16(18-5-2)19-6-3)14-15-11-9-8-10-12-15/h8-12,16H,4-7,13-14H2,1-3H3
InChIKeyPRZGTNKGVPDGHM-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.71
Rot. Bonds10

About [butyl(diethoxymethyl)phosphoryl]methylbenzene

[butyl(diethoxymethyl)phosphoryl]methylbenzene (PubChem CID 11130293) has the molecular formula C16H27O3P and a molecular weight of 298.36 g/mol. Its IUPAC name is [butyl(diethoxymethyl)phosphoryl]methylbenzene.

Molecular Properties

Compound Name[butyl(diethoxymethyl)phosphoryl]methylbenzene
PubChem CID11130293
Molecular FormulaC16H27O3P
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name[butyl(diethoxymethyl)phosphoryl]methylbenzene
SMILESCCCCP(=O)(Cc1ccccc1)C(OCC)OCC
InChIInChI=1S/C16H27O3P/c1-4-7-13-20(17,16(18-5-2)19-6-3)14-15-11-9-8-10-12-15/h8-12,16H,4-7,13-14H2,1-3H3
InChIKeyPRZGTNKGVPDGHM-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.71
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 [butyl(diethoxymethyl)phosphoryl]methylbenzene?
The IUPAC name of [butyl(diethoxymethyl)phosphoryl]methylbenzene (CID 11130293) is [butyl(diethoxymethyl)phosphoryl]methylbenzene.
What is the SMILES notation for [butyl(diethoxymethyl)phosphoryl]methylbenzene?
The canonical SMILES for [butyl(diethoxymethyl)phosphoryl]methylbenzene is CCCCP(=O)(Cc1ccccc1)C(OCC)OCC.
What is the InChIKey of [butyl(diethoxymethyl)phosphoryl]methylbenzene?
The InChIKey is PRZGTNKGVPDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3P/c1-4-7-13-20(17,16(18-5-2)19-6-3)14-15-11-9-8-10-12-15/h8-12,16H,4-7,13-14H2,1-3H3.
What are the key properties of [butyl(diethoxymethyl)phosphoryl]methylbenzene?
[butyl(diethoxymethyl)phosphoryl]methylbenzene has a molecular weight of 298.36 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(diethoxymethyl)phosphoryl]methylbenzene is sourced from PubChem (CID 11130293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).