1-diethoxyphosphorylbutane-1,4-diol

C8H19O5P — CID 87674405

IUPAC1-diethoxyphosphorylbutane-1,4-diol
SMILESCCOP(=O)(OCC)C(O)CCCO
InChIInChI=1S/C8H19O5P/c1-3-12-14(11,13-4-2)8(10)6-5-7-9/h8-10H,3-7H2,1-2H3
InChIKeyQWWPAGRLNOBUDD-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.34
Rot. Bonds8

About 1-diethoxyphosphorylbutane-1,4-diol

1-diethoxyphosphorylbutane-1,4-diol (PubChem CID 87674405) has the molecular formula C8H19O5P and a molecular weight of 226.21 g/mol. Its IUPAC name is 1-diethoxyphosphorylbutane-1,4-diol.

Molecular Properties

Compound Name1-diethoxyphosphorylbutane-1,4-diol
PubChem CID87674405
Molecular FormulaC8H19O5P
Molecular Weight226.21 g/mol
Exact Mass226.10
IUPAC Name1-diethoxyphosphorylbutane-1,4-diol
SMILESCCOP(=O)(OCC)C(O)CCCO
InChIInChI=1S/C8H19O5P/c1-3-12-14(11,13-4-2)8(10)6-5-7-9/h8-10H,3-7H2,1-2H3
InChIKeyQWWPAGRLNOBUDD-UHFFFAOYSA-N
XLogP1.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylbutane-1,4-diol?
The IUPAC name of 1-diethoxyphosphorylbutane-1,4-diol (CID 87674405) is 1-diethoxyphosphorylbutane-1,4-diol.
What is the SMILES notation for 1-diethoxyphosphorylbutane-1,4-diol?
The canonical SMILES for 1-diethoxyphosphorylbutane-1,4-diol is CCOP(=O)(OCC)C(O)CCCO.
What is the InChIKey of 1-diethoxyphosphorylbutane-1,4-diol?
The InChIKey is QWWPAGRLNOBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O5P/c1-3-12-14(11,13-4-2)8(10)6-5-7-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-diethoxyphosphorylbutane-1,4-diol?
1-diethoxyphosphorylbutane-1,4-diol has a molecular weight of 226.21 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylbutane-1,4-diol is sourced from PubChem (CID 87674405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).