2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol

C27H53O7P — CID 87459267

IUPAC2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCCC(CC)(CO)CO.O=P(O)(O)O
InChIInChI=1S/C18H30O.C9H20O2.H3O4P/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-3-5-6-9(4-2,7-10)8-11;1-5(2,3)4/h10-11,19H,1-9H3;10-11H,3-8H2,1-2H3;(H3,1,2,3,4)
InChIKeyNRAWEZBKFADHFO-UHFFFAOYSA-N
MW520.69 g/mol
LogP5.91
Rot. Bonds6

About 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol

2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol (PubChem CID 87459267) has the molecular formula C27H53O7P and a molecular weight of 520.69 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
PubChem CID87459267
Molecular FormulaC27H53O7P
Molecular Weight520.69 g/mol
Exact Mass520.35
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCCC(CC)(CO)CO.O=P(O)(O)O
InChIInChI=1S/C18H30O.C9H20O2.H3O4P/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-3-5-6-9(4-2,7-10)8-11;1-5(2,3)4/h10-11,19H,1-9H3;10-11H,3-8H2,1-2H3;(H3,1,2,3,4)
InChIKeyNRAWEZBKFADHFO-UHFFFAOYSA-N
XLogP5.91
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene
CID 141204509
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232
19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate
CID 140995157
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol (CID 87459267) is 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol is CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCCC(CC)(CO)CO.O=P(O)(O)O.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol?
The InChIKey is NRAWEZBKFADHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C9H20O2.H3O4P/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-3-5-6-9(4-2,7-10)8-11;1-5(2,3)4/h10-11,19H,1-9H3;10-11H,3-8H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol?
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol has a molecular weight of 520.69 g/mol, XLogP of 5.91, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol is sourced from PubChem (CID 87459267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).