dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate

C20H40O7P2 — CID 140535407

IUPACdibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C1CCCCC1)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C20H40O7P2/c1-5-7-14-23-29(22,24-15-8-6-2)27-19(18-12-10-9-11-13-18)28(21)25-16-20(3,4)17-26-28/h18-19H,5-17H2,1-4H3
InChIKeySCBYQSNMGONAMQ-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.92
Rot. Bonds12

About dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate

dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate (PubChem CID 140535407) has the molecular formula C20H40O7P2 and a molecular weight of 454.48 g/mol. Its IUPAC name is dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate.

Molecular Properties

Compound Namedibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate
PubChem CID140535407
Molecular FormulaC20H40O7P2
Molecular Weight454.48 g/mol
Exact Mass454.22
IUPAC Namedibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C1CCCCC1)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C20H40O7P2/c1-5-7-14-23-29(22,24-15-8-6-2)27-19(18-12-10-9-11-13-18)28(21)25-16-20(3,4)17-26-28/h18-19H,5-17H2,1-4H3
InChIKeySCBYQSNMGONAMQ-UHFFFAOYSA-N
XLogP6.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate with MolForge

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Related Compounds

2-[cyclohexyl-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 140535406
tris(1-cyclohexylhexadecyl) phosphate
CID 88626297
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
butoxy(cyclohexyl)methanol
CID 89347064
[butoxy(methoxy)phosphoryl]cyclohexane
CID 87127819
[(3aR,4S,5R,6R,7S,7aS)-7-dibutoxyphosphoryloxy-5,6-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] dibutyl phosphate
CID 101271789
dibutyl 1-oxopropan-2-yl phosphate
CID 173346791
[butoxy(butyl)phosphoryl]oxycyclohexane
CID 87506579
cyclohexyl decyl phosphate
CID 23362679

Frequently Asked Questions

What is the IUPAC name of dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate?
The IUPAC name of dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate (CID 140535407) is dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate.
What is the SMILES notation for dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate?
The canonical SMILES for dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate is CCCCOP(=O)(OCCCC)OC(C1CCCCC1)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate?
The InChIKey is SCBYQSNMGONAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O7P2/c1-5-7-14-23-29(22,24-15-8-6-2)27-19(18-12-10-9-11-13-18)28(21)25-16-20(3,4)17-26-28/h18-19H,5-17H2,1-4H3.
What are the key properties of dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate?
dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate has a molecular weight of 454.48 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate is sourced from PubChem (CID 140535407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).