2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol

C28H51O4P — CID 88844160

IUPAC2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol
SMILESCCCCCCCCOP(=O)(CCCCCCCC)OCc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C28H51O4P/c1-7-9-11-13-15-17-19-31-33(30,20-18-16-14-12-10-8-2)32-23-25-22-26(28(4,5)6)27(29)21-24(25)3/h21-22,29H,7-20,23H2,1-6H3
InChIKeyUHHOVIOWMOCKCC-UHFFFAOYSA-N
MW482.69 g/mol
LogP9.45
Rot. Bonds18

About 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol

2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol (PubChem CID 88844160) has the molecular formula C28H51O4P and a molecular weight of 482.69 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol
PubChem CID88844160
Molecular FormulaC28H51O4P
Molecular Weight482.69 g/mol
Exact Mass482.35
IUPAC Name2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol
SMILESCCCCCCCCOP(=O)(CCCCCCCC)OCc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C28H51O4P/c1-7-9-11-13-15-17-19-31-33(30,20-18-16-14-12-10-8-2)32-23-25-22-26(28(4,5)6)27(29)21-24(25)3/h21-22,29H,7-20,23H2,1-6H3
InChIKeyUHHOVIOWMOCKCC-UHFFFAOYSA-N
XLogP9.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
1-didecoxyphosphoryltetradecane
CID 151616748
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dioctoxyphosphoryldecane
CID 141369437
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-dihexoxyphosphoryltetradecane
CID 151638840
1-diheptoxyphosphoryloctadecane
CID 153322672
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
1-dibutoxyphosphoryloctacosane
CID 141204672

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol?
The IUPAC name of 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol (CID 88844160) is 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol?
The canonical SMILES for 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol is CCCCCCCCOP(=O)(CCCCCCCC)OCc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol?
The InChIKey is UHHOVIOWMOCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51O4P/c1-7-9-11-13-15-17-19-31-33(30,20-18-16-14-12-10-8-2)32-23-25-22-26(28(4,5)6)27(29)21-24(25)3/h21-22,29H,7-20,23H2,1-6H3.
What are the key properties of 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol?
2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol has a molecular weight of 482.69 g/mol, XLogP of 9.45, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol is sourced from PubChem (CID 88844160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).