2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol

C27H51O5P — CID 57064141

IUPAC2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)P(O)(O)(O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H51O5P/c1-12-14-15-27(13-2,18-28)23(29)33(30,31,32)22-20(25(6,7)8)16-19(24(3,4)5)17-21(22)26(9,10)11/h16-17,23,28-32H,12-15,18H2,1-11H3
InChIKeyIGVRDZZSSPPTLH-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.38
Rot. Bonds8

About 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol

2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol (PubChem CID 57064141) has the molecular formula C27H51O5P and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol
PubChem CID57064141
Molecular FormulaC27H51O5P
Molecular Weight486.67 g/mol
Exact Mass486.35
IUPAC Name2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)P(O)(O)(O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H51O5P/c1-12-14-15-27(13-2,18-28)23(29)33(30,31,32)22-20(25(6,7)8)16-19(24(3,4)5)17-21(22)26(9,10)11/h16-17,23,28-32H,12-15,18H2,1-11H3
InChIKeyIGVRDZZSSPPTLH-UHFFFAOYSA-N
XLogP5.38
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol?
The IUPAC name of 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol (CID 57064141) is 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol.
What is the SMILES notation for 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol?
The canonical SMILES for 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol is CCCCC(CC)(CO)C(O)P(O)(O)(O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol?
The InChIKey is IGVRDZZSSPPTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51O5P/c1-12-14-15-27(13-2,18-28)23(29)33(30,31,32)22-20(25(6,7)8)16-19(24(3,4)5)17-21(22)26(9,10)11/h16-17,23,28-32H,12-15,18H2,1-11H3.
What are the key properties of 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol?
2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol has a molecular weight of 486.67 g/mol, XLogP of 5.38, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-1-[trihydroxy-(2,4,6-tritert-butylphenyl)-λ5-phosphanyl]propane-1,3-diol is sourced from PubChem (CID 57064141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).