bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium

C32H52O3P+ — CID 70284253

IUPACbis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium
SMILESCCCCc1cc(C)c(O[P+](O)(CC)Oc2c(C)cc(CCCC)cc2CCCC)c(CCCC)c1
InChIInChI=1S/C32H52O3P/c1-8-13-17-27-21-25(6)31(29(23-27)19-15-10-3)34-36(33,12-5)35-32-26(7)22-28(18-14-9-2)24-30(32)20-16-11-4/h21-24,33H,8-20H2,1-7H3/q+1
InChIKeyKCDUPFXHDZLWCT-UHFFFAOYSA-N
MW515.74 g/mol
LogP9.91
Rot. Bonds17

About bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium

bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium (PubChem CID 70284253) has the molecular formula C32H52O3P+ and a molecular weight of 515.74 g/mol. Its IUPAC name is bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium.

Molecular Properties

Compound Namebis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium
PubChem CID70284253
Molecular FormulaC32H52O3P+
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Namebis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium
SMILESCCCCc1cc(C)c(O[P+](O)(CC)Oc2c(C)cc(CCCC)cc2CCCC)c(CCCC)c1
InChIInChI=1S/C32H52O3P/c1-8-13-17-27-21-25(6)31(29(23-27)19-15-10-3)34-36(33,12-5)35-32-26(7)22-28(18-14-9-2)24-30(32)20-16-11-4/h21-24,33H,8-20H2,1-7H3/q+1
InChIKeyKCDUPFXHDZLWCT-UHFFFAOYSA-N
XLogP9.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
1,2,5-tributyl-3-[2-(2,3,5-tributylphenyl)ethyl]benzene
CID 101311557
3,5-dibutyl-2-methylphenol
CID 10285910
(2,4,6-tributylphenyl)methanol
CID 21099541
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-bromo-5-butyl-1,3-dimethylbenzene
CID 67873453
2,6-dimethyl-4-pentylphenol
CID 22625507
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,6-dimethyl-4-octadecylphenol
CID 66619575

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium?
The IUPAC name of bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium (CID 70284253) is bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium.
What is the SMILES notation for bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium?
The canonical SMILES for bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium is CCCCc1cc(C)c(O[P+](O)(CC)Oc2c(C)cc(CCCC)cc2CCCC)c(CCCC)c1.
What is the InChIKey of bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium?
The InChIKey is KCDUPFXHDZLWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3P/c1-8-13-17-27-21-25(6)31(29(23-27)19-15-10-3)34-36(33,12-5)35-32-26(7)22-28(18-14-9-2)24-30(32)20-16-11-4/h21-24,33H,8-20H2,1-7H3/q+1.
What are the key properties of bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium?
bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium has a molecular weight of 515.74 g/mol, XLogP of 9.91, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibutyl-6-methylphenoxy)-ethyl-hydroxyphosphanium is sourced from PubChem (CID 70284253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).