[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium

C25H44O5P+ — CID 67944630

IUPAC[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCOC(=O)CCc1ccc([P+](O)(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C25H44O5P/c1-5-6-7-8-9-10-11-12-13-14-19-30-24(26)18-16-21-15-17-23(31(27,28)29)22(20-21)25(2,3)4/h15,17,20,27-29H,5-14,16,18-19H2,1-4H3/q+1
InChIKeyGCIDXIUQIYQRER-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.75
Rot. Bonds15

About [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium

[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium (PubChem CID 67944630) has the molecular formula C25H44O5P+ and a molecular weight of 455.60 g/mol. Its IUPAC name is [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
PubChem CID67944630
Molecular FormulaC25H44O5P+
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCOC(=O)CCc1ccc([P+](O)(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C25H44O5P/c1-5-6-7-8-9-10-11-12-13-14-19-30-24(26)18-16-21-15-17-23(31(27,28)29)22(20-21)25(2,3)4/h15,17,20,27-29H,5-14,16,18-19H2,1-4H3/q+1
InChIKeyGCIDXIUQIYQRER-UHFFFAOYSA-N
XLogP5.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium?
The IUPAC name of [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium (CID 67944630) is [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium.
What is the SMILES notation for [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium?
The canonical SMILES for [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium is CCCCCCCCCCCCOC(=O)CCc1ccc([P+](O)(O)O)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium?
The InChIKey is GCIDXIUQIYQRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5P/c1-5-6-7-8-9-10-11-12-13-14-19-30-24(26)18-16-21-15-17-23(31(27,28)29)22(20-21)25(2,3)4/h15,17,20,27-29H,5-14,16,18-19H2,1-4H3/q+1.
What are the key properties of [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium?
[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium has a molecular weight of 455.60 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium is sourced from PubChem (CID 67944630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).