1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene

C17H29O2P — CID 20731092

IUPAC1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
SMILESCc1cc(C(C)(C)C)c(OP(C)(C)=O)c(C(C)(C)C)c1
InChIInChI=1S/C17H29O2P/c1-12-10-13(16(2,3)4)15(19-20(8,9)18)14(11-12)17(5,6)7/h10-11H,1-9H3
InChIKeyQQOHFCOTYGWITB-UHFFFAOYSA-N
MW296.39 g/mol
LogP5.51
Rot. Bonds2

About 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene

1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene (PubChem CID 20731092) has the molecular formula C17H29O2P and a molecular weight of 296.39 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
PubChem CID20731092
Molecular FormulaC17H29O2P
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
SMILESCc1cc(C(C)(C)C)c(OP(C)(C)=O)c(C(C)(C)C)c1
InChIInChI=1S/C17H29O2P/c1-12-10-13(16(2,3)4)15(19-20(8,9)18)14(11-12)17(5,6)7/h10-11H,1-9H3
InChIKeyQQOHFCOTYGWITB-UHFFFAOYSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate
CID 101137761
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
chloro-(2,6-ditert-butyl-4-methylphenoxy)-dimethylsilane
CID 13254327
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
CID 22607035
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene?
The IUPAC name of 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene (CID 20731092) is 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene.
What is the SMILES notation for 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene?
The canonical SMILES for 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene is Cc1cc(C(C)(C)C)c(OP(C)(C)=O)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene?
The InChIKey is QQOHFCOTYGWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O2P/c1-12-10-13(16(2,3)4)15(19-20(8,9)18)14(11-12)17(5,6)7/h10-11H,1-9H3.
What are the key properties of 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene?
1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene has a molecular weight of 296.39 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene is sourced from PubChem (CID 20731092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).