butyl 3-hydroxybutyl hydrogen phosphate

C8H19O5P — CID 71322607

IUPACbutyl 3-hydroxybutyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OCCC(C)O
InChIInChI=1S/C8H19O5P/c1-3-4-6-12-14(10,11)13-7-5-8(2)9/h8-9H,3-7H2,1-2H3,(H,10,11)
InChIKeyUYLSKDAJRYEAIB-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.69
Rot. Bonds8

About butyl 3-hydroxybutyl hydrogen phosphate

butyl 3-hydroxybutyl hydrogen phosphate (PubChem CID 71322607) has the molecular formula C8H19O5P and a molecular weight of 226.21 g/mol. Its IUPAC name is butyl 3-hydroxybutyl hydrogen phosphate.

Molecular Properties

Compound Namebutyl 3-hydroxybutyl hydrogen phosphate
PubChem CID71322607
Molecular FormulaC8H19O5P
Molecular Weight226.21 g/mol
Exact Mass226.10
IUPAC Namebutyl 3-hydroxybutyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OCCC(C)O
InChIInChI=1S/C8H19O5P/c1-3-4-6-12-14(10,11)13-7-5-8(2)9/h8-9H,3-7H2,1-2H3,(H,10,11)
InChIKeyUYLSKDAJRYEAIB-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 hydrogen phosphate
CID 158586372
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl heptyl hydrogen phosphate
CID 86151412
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
CID 173390695
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxybutyl hydrogen phosphate?
The IUPAC name of butyl 3-hydroxybutyl hydrogen phosphate (CID 71322607) is butyl 3-hydroxybutyl hydrogen phosphate.
What is the SMILES notation for butyl 3-hydroxybutyl hydrogen phosphate?
The canonical SMILES for butyl 3-hydroxybutyl hydrogen phosphate is CCCCOP(=O)(O)OCCC(C)O.
What is the InChIKey of butyl 3-hydroxybutyl hydrogen phosphate?
The InChIKey is UYLSKDAJRYEAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O5P/c1-3-4-6-12-14(10,11)13-7-5-8(2)9/h8-9H,3-7H2,1-2H3,(H,10,11).
What are the key properties of butyl 3-hydroxybutyl hydrogen phosphate?
butyl 3-hydroxybutyl hydrogen phosphate has a molecular weight of 226.21 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxybutyl hydrogen phosphate is sourced from PubChem (CID 71322607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).