(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate

C14H25O5P — CID 172684723

IUPAC(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
SMILESCC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1.O
InChIInChI=1S/C14H23O4P.H2O/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6;/h7-9H,1-6H3,(H2,15,16,17);1H2
InChIKeyAWNKBMAAKJOFSN-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.93
Rot. Bonds2

About (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate

(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate (PubChem CID 172684723) has the molecular formula C14H25O5P and a molecular weight of 304.32 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
PubChem CID172684723
Molecular FormulaC14H25O5P
Molecular Weight304.32 g/mol
Exact Mass304.14
IUPAC Name(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
SMILESCC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1.O
InChIInChI=1S/C14H23O4P.H2O/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6;/h7-9H,1-6H3,(H2,15,16,17);1H2
InChIKeyAWNKBMAAKJOFSN-UHFFFAOYSA-N
XLogP2.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.93
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-ditert-butylphenyl) dihydrogen phosphate;hydrate?
The IUPAC name of (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate (CID 172684723) is (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate.
What is the SMILES notation for (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate?
The canonical SMILES for (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate is CC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1.O.
What is the InChIKey of (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate?
The InChIKey is AWNKBMAAKJOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O4P.H2O/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6;/h7-9H,1-6H3,(H2,15,16,17);1H2.
What are the key properties of (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate?
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate has a molecular weight of 304.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate is sourced from PubChem (CID 172684723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).