4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate

C14H23O6P — CID 175685694

IUPAC4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate
SMILESO=P(O)(OCCCCOCCCCO)Oc1ccccc1
InChIInChI=1S/C14H23O6P/c15-10-4-5-11-18-12-6-7-13-19-21(16,17)20-14-8-2-1-3-9-14/h1-3,8-9,15H,4-7,10-13H2,(H,16,17)
InChIKeyPVAHESLULISIHR-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.75
Rot. Bonds12

About 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate

4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate (PubChem CID 175685694) has the molecular formula C14H23O6P and a molecular weight of 318.31 g/mol. Its IUPAC name is 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate
PubChem CID175685694
Molecular FormulaC14H23O6P
Molecular Weight318.31 g/mol
Exact Mass318.12
IUPAC Name4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate
SMILESO=P(O)(OCCCCOCCCCO)Oc1ccccc1
InChIInChI=1S/C14H23O6P/c15-10-4-5-11-18-12-6-7-13-19-21(16,17)20-14-8-2-1-3-9-14/h1-3,8-9,15H,4-7,10-13H2,(H,16,17)
InChIKeyPVAHESLULISIHR-UHFFFAOYSA-N
XLogP2.75
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate?
The IUPAC name of 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate (CID 175685694) is 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate.
What is the SMILES notation for 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate?
The canonical SMILES for 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate is O=P(O)(OCCCCOCCCCO)Oc1ccccc1.
What is the InChIKey of 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate?
The InChIKey is PVAHESLULISIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O6P/c15-10-4-5-11-18-12-6-7-13-19-21(16,17)20-14-8-2-1-3-9-14/h1-3,8-9,15H,4-7,10-13H2,(H,16,17).
What are the key properties of 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate?
4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate has a molecular weight of 318.31 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutoxy)butyl phenyl hydrogen phosphate is sourced from PubChem (CID 175685694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).