diethyl 4-hydroxybutyl phosphate

C8H19O5P — CID 87381120

IUPACdiethyl 4-hydroxybutyl phosphate
SMILESCCOP(=O)(OCC)OCCCCO
InChIInChI=1S/C8H19O5P/c1-3-11-14(10,12-4-2)13-8-6-5-7-9/h9H,3-8H2,1-2H3
InChIKeyWCDHCIFYEGGXBH-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.96
Rot. Bonds9

About diethyl 4-hydroxybutyl phosphate

diethyl 4-hydroxybutyl phosphate (PubChem CID 87381120) has the molecular formula C8H19O5P and a molecular weight of 226.21 g/mol. Its IUPAC name is diethyl 4-hydroxybutyl phosphate.

Molecular Properties

Compound Namediethyl 4-hydroxybutyl phosphate
PubChem CID87381120
Molecular FormulaC8H19O5P
Molecular Weight226.21 g/mol
Exact Mass226.10
IUPAC Namediethyl 4-hydroxybutyl phosphate
SMILESCCOP(=O)(OCC)OCCCCO
InChIInChI=1S/C8H19O5P/c1-3-11-14(10,12-4-2)13-8-6-5-7-9/h9H,3-8H2,1-2H3
InChIKeyWCDHCIFYEGGXBH-UHFFFAOYSA-N
XLogP1.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dibutyl phosphate
CID 7881
Phosphoric acid, butyl ester
CID 3033844
Dibutyl (1-hydroxybutyl)phosphonate
CID 303486
Phosphoric acid, dibutyl 2-hydroxyethyl ester
CID 86392
4-Dibutoxyphosphoryloxybutan-2-ol
CID 187696
Butyl bis(3-hydroxybutyl) phosphate
CID 177195
Tributyl phosphate--water (1/1)
CID 71346929
Diethyl 1-hydroxybutylphosphonate
CID 519425
(1R)-1-dibutoxyphosphorylbutan-1-ol
CID 134965917
Diethyl 5-hydroxypentylphosphonate
CID 10680635
Dibutyl 4-hydroxybutyl phosphate
CID 14671140
Tris-(3-hydroxypropyl) phosphate
CID 18380904

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxybutyl phosphate?
The IUPAC name of diethyl 4-hydroxybutyl phosphate (CID 87381120) is diethyl 4-hydroxybutyl phosphate.
What is the SMILES notation for diethyl 4-hydroxybutyl phosphate?
The canonical SMILES for diethyl 4-hydroxybutyl phosphate is CCOP(=O)(OCC)OCCCCO.
What is the InChIKey of diethyl 4-hydroxybutyl phosphate?
The InChIKey is WCDHCIFYEGGXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O5P/c1-3-11-14(10,12-4-2)13-8-6-5-7-9/h9H,3-8H2,1-2H3.
What are the key properties of diethyl 4-hydroxybutyl phosphate?
diethyl 4-hydroxybutyl phosphate has a molecular weight of 226.21 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxybutyl phosphate is sourced from PubChem (CID 87381120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).