(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid

C45H69O4P — CID 54143753

IUPAC(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid
SMILESCCCCCCCCCCCCOc1c(Cc2ccccc2)cc(CP(=O)(O)OCCCCCCCCCCCC)cc1Cc1ccccc1
InChIInChI=1S/C45H69O4P/c1-3-5-7-9-11-13-15-17-19-27-33-48-45-43(35-40-29-23-21-24-30-40)37-42(38-44(45)36-41-31-25-22-26-32-41)39-50(46,47)49-34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32,37-38H,3-20,27-28,33-36,39H2,1-2H3,(H,46,47)
InChIKeyOCWODTURQFNPLF-UHFFFAOYSA-N
MW705.02 g/mol
LogP13.79
Rot. Bonds30

About (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid

(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid (PubChem CID 54143753) has the molecular formula C45H69O4P and a molecular weight of 705.02 g/mol. Its IUPAC name is (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid.

Molecular Properties

Compound Name(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid
PubChem CID54143753
Molecular FormulaC45H69O4P
Molecular Weight705.02 g/mol
Exact Mass704.49
IUPAC Name(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid
SMILESCCCCCCCCCCCCOc1c(Cc2ccccc2)cc(CP(=O)(O)OCCCCCCCCCCCC)cc1Cc1ccccc1
InChIInChI=1S/C45H69O4P/c1-3-5-7-9-11-13-15-17-19-27-33-48-45-43(35-40-29-23-21-24-30-40)37-42(38-44(45)36-41-31-25-22-26-32-41)39-50(46,47)49-34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32,37-38H,3-20,27-28,33-36,39H2,1-2H3,(H,46,47)
InChIKeyOCWODTURQFNPLF-UHFFFAOYSA-N
XLogP13.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.02
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

benzyl(octoxy)phosphinic acid
CID 57273466
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
butoxy(2-phenylethyl)phosphinic acid
CID 150976148
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
N-benzylhydroxylamine;dioctyl hydrogen phosphate
CID 159438550
2-benzyl-5-octoxyphenol
CID 143162484
benzyl-(4-nonoxybenzoyl)oxyphosphinic acid
CID 139959872
1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene
CID 89093115
hexyl phenyl hydrogen phosphate
CID 66863526
(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
CID 56611232
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
CID 21406058

Frequently Asked Questions

What is the IUPAC name of (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid?
The IUPAC name of (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid (CID 54143753) is (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid.
What is the SMILES notation for (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid?
The canonical SMILES for (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid is CCCCCCCCCCCCOc1c(Cc2ccccc2)cc(CP(=O)(O)OCCCCCCCCCCCC)cc1Cc1ccccc1.
What is the InChIKey of (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid?
The InChIKey is OCWODTURQFNPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69O4P/c1-3-5-7-9-11-13-15-17-19-27-33-48-45-43(35-40-29-23-21-24-30-40)37-42(38-44(45)36-41-31-25-22-26-32-41)39-50(46,47)49-34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32,37-38H,3-20,27-28,33-36,39H2,1-2H3,(H,46,47).
What are the key properties of (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid?
(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid has a molecular weight of 705.02 g/mol, XLogP of 13.79, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid is sourced from PubChem (CID 54143753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).