ditert-butylphosphorylmethylbenzene

C15H25OP — CID 4069722

IUPACditert-butylphosphorylmethylbenzene
SMILESCC(C)(C)P(=O)(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H25OP/c1-14(2,3)17(16,15(4,5)6)12-13-10-8-7-9-11-13/h7-11H,12H2,1-6H3
InChIKeyGBGZRVXCDVWQPJ-UHFFFAOYSA-N
MW252.34 g/mol
LogP5.15
Rot. Bonds2

About ditert-butylphosphorylmethylbenzene

ditert-butylphosphorylmethylbenzene (PubChem CID 4069722) has the molecular formula C15H25OP and a molecular weight of 252.34 g/mol. Its IUPAC name is ditert-butylphosphorylmethylbenzene.

Molecular Properties

Compound Nameditert-butylphosphorylmethylbenzene
PubChem CID4069722
Molecular FormulaC15H25OP
Molecular Weight252.34 g/mol
Exact Mass252.16
IUPAC Nameditert-butylphosphorylmethylbenzene
SMILESCC(C)(C)P(=O)(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H25OP/c1-14(2,3)17(16,15(4,5)6)12-13-10-8-7-9-11-13/h7-11H,12H2,1-6H3
InChIKeyGBGZRVXCDVWQPJ-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butylphosphorylmethylbenzene?
The IUPAC name of ditert-butylphosphorylmethylbenzene (CID 4069722) is ditert-butylphosphorylmethylbenzene.
What is the SMILES notation for ditert-butylphosphorylmethylbenzene?
The canonical SMILES for ditert-butylphosphorylmethylbenzene is CC(C)(C)P(=O)(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of ditert-butylphosphorylmethylbenzene?
The InChIKey is GBGZRVXCDVWQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25OP/c1-14(2,3)17(16,15(4,5)6)12-13-10-8-7-9-11-13/h7-11H,12H2,1-6H3.
What are the key properties of ditert-butylphosphorylmethylbenzene?
ditert-butylphosphorylmethylbenzene has a molecular weight of 252.34 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butylphosphorylmethylbenzene is sourced from PubChem (CID 4069722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).