(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate

C33H61O5P — CID 14274930

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H61O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-39(35,36)38-27-28-25-29(32(2,3)4)31(34)30(26-28)33(5,6)7/h25-26,34H,8-24,27H2,1-7H3,(H,35,36)
InChIKeyHJYVZOONQAXJCV-UHFFFAOYSA-N
MW568.82 g/mol
LogP10.88
Rot. Bonds21

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate

(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate (PubChem CID 14274930) has the molecular formula C33H61O5P and a molecular weight of 568.82 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
PubChem CID14274930
Molecular FormulaC33H61O5P
Molecular Weight568.82 g/mol
Exact Mass568.43
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H61O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-39(35,36)38-27-28-25-29(32(2,3)4)31(34)30(26-28)33(5,6)7/h25-26,34H,8-24,27H2,1-7H3,(H,35,36)
InChIKeyHJYVZOONQAXJCV-UHFFFAOYSA-N
XLogP10.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 510.88
H-Bond Donors ≤ 52
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

(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate (CID 14274930) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate?
The InChIKey is HJYVZOONQAXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-39(35,36)38-27-28-25-29(32(2,3)4)31(34)30(26-28)33(5,6)7/h25-26,34H,8-24,27H2,1-7H3,(H,35,36).
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate has a molecular weight of 568.82 g/mol, XLogP of 10.88, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate is sourced from PubChem (CID 14274930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).