2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid

C27H51O6P — CID 66793935

IUPAC2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
SMILESCCCCC(CC)(CO)C(O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.O=P(O)(O)O
InChIInChI=1S/C27H48O2.H3O4P/c1-12-14-15-27(13-2,18-28)23(29)22-20(25(6,7)8)16-19(24(3,4)5)17-21(22)26(9,10)11;1-5(2,3)4/h16-17,23,28-29H,12-15,18H2,1-11H3;(H3,1,2,3,4)
InChIKeyXHJURWUPNGJJAY-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.26
Rot. Bonds7

About 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid

2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid (PubChem CID 66793935) has the molecular formula C27H51O6P and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid.

Molecular Properties

Compound Name2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
PubChem CID66793935
Molecular FormulaC27H51O6P
Molecular Weight502.67 g/mol
Exact Mass502.34
IUPAC Name2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
SMILESCCCCC(CC)(CO)C(O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.O=P(O)(O)O
InChIInChI=1S/C27H48O2.H3O4P/c1-12-14-15-27(13-2,18-28)23(29)22-20(25(6,7)8)16-19(24(3,4)5)17-21(22)26(9,10)11;1-5(2,3)4/h16-17,23,28-29H,12-15,18H2,1-11H3;(H3,1,2,3,4)
InChIKeyXHJURWUPNGJJAY-UHFFFAOYSA-N
XLogP6.26
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid?
The IUPAC name of 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid (CID 66793935) is 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid.
What is the SMILES notation for 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid?
The canonical SMILES for 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid is CCCCC(CC)(CO)C(O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.O=P(O)(O)O.
What is the InChIKey of 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid?
The InChIKey is XHJURWUPNGJJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2.H3O4P/c1-12-14-15-27(13-2,18-28)23(29)22-20(25(6,7)8)16-19(24(3,4)5)17-21(22)26(9,10)11;1-5(2,3)4/h16-17,23,28-29H,12-15,18H2,1-11H3;(H3,1,2,3,4).
What are the key properties of 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid?
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid has a molecular weight of 502.67 g/mol, XLogP of 6.26, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid is sourced from PubChem (CID 66793935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).