(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid

C33H61O4P — CID 56619067

IUPAC(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C
InChIInChI=1S/C33H61O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-31-29(32(2,3)4)25-28(27-38(34,35)36)26-30(31)33(5,6)7/h25-26H,8-24,27H2,1-7H3,(H2,34,35,36)
InChIKeyJSYTUVYJWVARNM-UHFFFAOYSA-N
MW552.82 g/mol
LogP10.60
Rot. Bonds20

About (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid

(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid (PubChem CID 56619067) has the molecular formula C33H61O4P and a molecular weight of 552.82 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
PubChem CID56619067
Molecular FormulaC33H61O4P
Molecular Weight552.82 g/mol
Exact Mass552.43
IUPAC Name(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C
InChIInChI=1S/C33H61O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-31-29(32(2,3)4)25-28(27-38(34,35)36)26-30(31)33(5,6)7/h25-26H,8-24,27H2,1-7H3,(H2,34,35,36)
InChIKeyJSYTUVYJWVARNM-UHFFFAOYSA-N
XLogP10.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic 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

Diethyl ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)phosphonate
CID 70421
3,5-Di-tert-butyl-4-methoxytoluene
CID 150928
3,6,9,12,15,18-Hexaoxaeicosan-1-ol, 20-(dinonylphenoxy)-, 1-(dihydrogen phosphate)
CID 105314
3,6,9,12,15,18-Hexaoxaeicosan-1-ol, 20-(dinonylphenoxy)-, hydrogen phosphate
CID 105317
{1-[3-(Decyloxy)phenyl]-2-phosphonodecan-2-yl}phosphonic acid
CID 25023884
3,6,9,12,15-Pentaoxaheptadecan-1-ol, 17-(nonylphenoxy)-, 1-(dihydrogen phosphate)
CID 169116
Phosphonic acid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, dioctadecyl ester
CID 76586
2-(2-(4-Dodecylphenoxy)ethoxy)ethyl dihydrogen phosphate
CID 113139
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118014
3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, dihydrogen phosphate
CID 65414
1-[2,2-Bis(diethoxyphosphoryl)ethyl]-4-tetradecoxybenzene
CID 13841526
1-[2,2-Bis(dimethoxyphosphoryl)ethyl]-4-tetradecoxybenzene
CID 13841533

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid?
The IUPAC name of (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid (CID 56619067) is (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid?
The canonical SMILES for (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid is CCCCCCCCCCCCCCCCCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid?
The InChIKey is JSYTUVYJWVARNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-31-29(32(2,3)4)25-28(27-38(34,35)36)26-30(31)33(5,6)7/h25-26H,8-24,27H2,1-7H3,(H2,34,35,36).
What are the key properties of (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid?
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid has a molecular weight of 552.82 g/mol, XLogP of 10.60, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid is sourced from PubChem (CID 56619067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).