[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C4H14O13P4 — CID 139957070

IUPAC[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H14O13P4/c1-2-3-4-14-19(8,9)16-21(12,13)17-20(10,11)15-18(5,6)7/h2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,5,6,7)
InChIKeyXXIYYRIRRIKELT-UHFFFAOYSA-N
MW394.04 g/mol
LogP1.25
Rot. Bonds10

About [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 139957070) has the molecular formula C4H14O13P4 and a molecular weight of 394.04 g/mol. Its IUPAC name is [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID139957070
Molecular FormulaC4H14O13P4
Molecular Weight394.04 g/mol
Exact Mass393.94
IUPAC Name[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H14O13P4/c1-2-3-4-14-19(8,9)16-21(12,13)17-20(10,11)15-18(5,6)7/h2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,5,6,7)
InChIKeyXXIYYRIRRIKELT-UHFFFAOYSA-N
XLogP1.25
TPSA206.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

butyl phosphono hydrogen phosphate
CID 22278195
dibutyl hydrogen phosphate
CID 158586372
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
butyl heptyl hydrogen phosphate
CID 86151412
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983
azane;butyl dihydrogen phosphate
CID 173333807
zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)
CID 87587439
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
CID 87708864

Frequently Asked Questions

What is the IUPAC name of [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 139957070) is [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is XXIYYRIRRIKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14O13P4/c1-2-3-4-14-19(8,9)16-21(12,13)17-20(10,11)15-18(5,6)7/h2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,5,6,7).
What are the key properties of [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 394.04 g/mol, XLogP of 1.25, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 139957070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).