(2,4,6-tritert-butylphenyl) dihydrogen phosphate

C18H31O4P — CID 66794028

IUPAC(2,4,6-tritert-butylphenyl) dihydrogen phosphate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP(=O)(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C18H31O4P/c1-16(2,3)12-10-13(17(4,5)6)15(22-23(19,20)21)14(11-12)18(7,8)9/h10-11H,1-9H3,(H2,19,20,21)
InChIKeyPOLKDMBEUGQWPE-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.05
Rot. Bonds2

About (2,4,6-tritert-butylphenyl) dihydrogen phosphate

(2,4,6-tritert-butylphenyl) dihydrogen phosphate (PubChem CID 66794028) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is (2,4,6-tritert-butylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,4,6-tritert-butylphenyl) dihydrogen phosphate
PubChem CID66794028
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name(2,4,6-tritert-butylphenyl) dihydrogen phosphate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP(=O)(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C18H31O4P/c1-16(2,3)12-10-13(17(4,5)6)15(22-23(19,20)21)14(11-12)18(7,8)9/h10-11H,1-9H3,(H2,19,20,21)
InChIKeyPOLKDMBEUGQWPE-UHFFFAOYSA-N
XLogP5.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-tritert-butylphenyl) dihydrogen phosphate?
The IUPAC name of (2,4,6-tritert-butylphenyl) dihydrogen phosphate (CID 66794028) is (2,4,6-tritert-butylphenyl) dihydrogen phosphate.
What is the SMILES notation for (2,4,6-tritert-butylphenyl) dihydrogen phosphate?
The canonical SMILES for (2,4,6-tritert-butylphenyl) dihydrogen phosphate is CC(C)(C)c1cc(C(C)(C)C)c(OP(=O)(O)O)c(C(C)(C)C)c1.
What is the InChIKey of (2,4,6-tritert-butylphenyl) dihydrogen phosphate?
The InChIKey is POLKDMBEUGQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O4P/c1-16(2,3)12-10-13(17(4,5)6)15(22-23(19,20)21)14(11-12)18(7,8)9/h10-11H,1-9H3,(H2,19,20,21).
What are the key properties of (2,4,6-tritert-butylphenyl) dihydrogen phosphate?
(2,4,6-tritert-butylphenyl) dihydrogen phosphate has a molecular weight of 342.42 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butylphenyl) dihydrogen phosphate is sourced from PubChem (CID 66794028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).