1-butan-2-yl-4-didodecoxyphosphorylbenzene

C34H63O3P — CID 166057617

IUPAC1-butan-2-yl-4-didodecoxyphosphorylbenzene
SMILESCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)c1ccc(C(C)CC)cc1
InChIInChI=1S/C34H63O3P/c1-5-8-10-12-14-16-18-20-22-24-30-36-38(35,34-28-26-33(27-29-34)32(4)7-3)37-31-25-23-21-19-17-15-13-11-9-6-2/h26-29,32H,5-25,30-31H2,1-4H3
InChIKeyPPEGCUAXTAZDEG-UHFFFAOYSA-N
MW550.85 g/mol
LogP11.89
Rot. Bonds27

About 1-butan-2-yl-4-didodecoxyphosphorylbenzene

1-butan-2-yl-4-didodecoxyphosphorylbenzene (PubChem CID 166057617) has the molecular formula C34H63O3P and a molecular weight of 550.85 g/mol. Its IUPAC name is 1-butan-2-yl-4-didodecoxyphosphorylbenzene.

Molecular Properties

Compound Name1-butan-2-yl-4-didodecoxyphosphorylbenzene
PubChem CID166057617
Molecular FormulaC34H63O3P
Molecular Weight550.85 g/mol
Exact Mass550.45
IUPAC Name1-butan-2-yl-4-didodecoxyphosphorylbenzene
SMILESCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)c1ccc(C(C)CC)cc1
InChIInChI=1S/C34H63O3P/c1-5-8-10-12-14-16-18-20-22-24-30-36-38(35,34-28-26-33(27-29-34)32(4)7-3)37-31-25-23-21-19-17-15-13-11-9-6-2/h26-29,32H,5-25,30-31H2,1-4H3
InChIKeyPPEGCUAXTAZDEG-UHFFFAOYSA-N
XLogP11.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 511.89
H-Bond Donors ≤ 50
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

di(tridecoxy)phosphorylbenzene
CID 87531060
[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456
4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
CID 25105250
1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
CID 142152659
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
2-(4-butan-2-ylphenoxy)-N-(4-heptoxyphenyl)acetamide
CID 4959333
1-chloro-4-dipropoxyphosphorylbenzene
CID 86198706
1-(4-dibutoxyphosphorylphenyl)-3-docosylurea
CID 18968654
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
dipropoxyphosphorylbenzene
CID 11736632
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-didodecoxyphosphorylbenzene?
The IUPAC name of 1-butan-2-yl-4-didodecoxyphosphorylbenzene (CID 166057617) is 1-butan-2-yl-4-didodecoxyphosphorylbenzene.
What is the SMILES notation for 1-butan-2-yl-4-didodecoxyphosphorylbenzene?
The canonical SMILES for 1-butan-2-yl-4-didodecoxyphosphorylbenzene is CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-didodecoxyphosphorylbenzene?
The InChIKey is PPEGCUAXTAZDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63O3P/c1-5-8-10-12-14-16-18-20-22-24-30-36-38(35,34-28-26-33(27-29-34)32(4)7-3)37-31-25-23-21-19-17-15-13-11-9-6-2/h26-29,32H,5-25,30-31H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-didodecoxyphosphorylbenzene?
1-butan-2-yl-4-didodecoxyphosphorylbenzene has a molecular weight of 550.85 g/mol, XLogP of 11.89, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-didodecoxyphosphorylbenzene is sourced from PubChem (CID 166057617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).