2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol

C48H91O4P — CID 21406058

IUPAC2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(C)c(O)c(CCCC)c1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H91O4P/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-51-53(50,44-46-42-45(4)48(49)47(43-46)39-10-7-3)52-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h42-43,49H,5-41,44H2,1-4H3
InChIKeyQPPMDJNUXRQFLY-UHFFFAOYSA-N
MW763.23 g/mol
LogP17.29
Rot. Bonds41

About 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol

2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol (PubChem CID 21406058) has the molecular formula C48H91O4P and a molecular weight of 763.23 g/mol. Its IUPAC name is 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol.

Molecular Properties

Compound Name2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
PubChem CID21406058
Molecular FormulaC48H91O4P
Molecular Weight763.23 g/mol
Exact Mass762.67
IUPAC Name2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(C)c(O)c(CCCC)c1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H91O4P/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-51-53(50,44-46-42-45(4)48(49)47(43-46)39-10-7-3)52-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h42-43,49H,5-41,44H2,1-4H3
InChIKeyQPPMDJNUXRQFLY-UHFFFAOYSA-N
XLogP17.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.23
LogP ≤ 517.29
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

2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
CID 56611232
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
CID 57052930
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
4-butyl-2,6-didodecylphenol
CID 66619638
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
4-(diethoxyphosphorylmethyl)-2-methoxy-6-methylphenol
CID 57349790
2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol
CID 20761242
2,4,6-triheptylphenol
CID 139692303
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid
CID 54143753

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol?
The IUPAC name of 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol (CID 21406058) is 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol.
What is the SMILES notation for 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol?
The canonical SMILES for 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol is CCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(C)c(O)c(CCCC)c1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol?
The InChIKey is QPPMDJNUXRQFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91O4P/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-51-53(50,44-46-42-45(4)48(49)47(43-46)39-10-7-3)52-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h42-43,49H,5-41,44H2,1-4H3.
What are the key properties of 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol?
2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol has a molecular weight of 763.23 g/mol, XLogP of 17.29, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol is sourced from PubChem (CID 21406058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).