(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid

C31H57O4P — CID 174952166

IUPAC(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C31H57O4P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-36(33,34)25-28-26(2)24-29(31(4,5)6)30(32)27(28)3/h24,32H,7-23,25H2,1-6H3,(H,33,34)
InChIKeyWUWIXNVXPGDLIO-UHFFFAOYSA-N
MW524.77 g/mol
LogP10.27
Rot. Bonds20

About (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid (PubChem CID 174952166) has the molecular formula C31H57O4P and a molecular weight of 524.77 g/mol. Its IUPAC name is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid.

Molecular Properties

Compound Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
PubChem CID174952166
Molecular FormulaC31H57O4P
Molecular Weight524.77 g/mol
Exact Mass524.40
IUPAC Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C31H57O4P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-36(33,34)25-28-26(2)24-29(31(4,5)6)30(32)27(28)3/h24,32H,7-23,25H2,1-6H3,(H,33,34)
InChIKeyWUWIXNVXPGDLIO-UHFFFAOYSA-N
XLogP10.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
butyl(decoxy)phosphinic acid
CID 139947140
butyl(hexoxy)phosphinic acid
CID 15271220
1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide
CID 23452828

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid?
The IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid (CID 174952166) is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid.
What is the SMILES notation for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid?
The canonical SMILES for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid is CCCCCCCCCCCCCCCCCCOP(=O)(O)Cc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid?
The InChIKey is WUWIXNVXPGDLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57O4P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-36(33,34)25-28-26(2)24-29(31(4,5)6)30(32)27(28)3/h24,32H,7-23,25H2,1-6H3,(H,33,34).
What are the key properties of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid?
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid has a molecular weight of 524.77 g/mol, XLogP of 10.27, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid is sourced from PubChem (CID 174952166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).