3-(diethoxyphosphorylmethoxy)butane-1,2-diol

C9H21O6P — CID 19993549

IUPAC3-(diethoxyphosphorylmethoxy)butane-1,2-diol
SMILESCCOP(=O)(COC(C)C(O)CO)OCC
InChIInChI=1S/C9H21O6P/c1-4-14-16(12,15-5-2)7-13-8(3)9(11)6-10/h8-11H,4-7H2,1-3H3
InChIKeyVYMBZJWXMSQTBJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.97
Rot. Bonds9

About 3-(diethoxyphosphorylmethoxy)butane-1,2-diol

3-(diethoxyphosphorylmethoxy)butane-1,2-diol (PubChem CID 19993549) has the molecular formula C9H21O6P and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethoxy)butane-1,2-diol.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethoxy)butane-1,2-diol
PubChem CID19993549
Molecular FormulaC9H21O6P
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name3-(diethoxyphosphorylmethoxy)butane-1,2-diol
SMILESCCOP(=O)(COC(C)C(O)CO)OCC
InChIInChI=1S/C9H21O6P/c1-4-14-16(12,15-5-2)7-13-8(3)9(11)6-10/h8-11H,4-7H2,1-3H3
InChIKeyVYMBZJWXMSQTBJ-UHFFFAOYSA-N
XLogP0.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethoxy)butane-1,2-diol?
The IUPAC name of 3-(diethoxyphosphorylmethoxy)butane-1,2-diol (CID 19993549) is 3-(diethoxyphosphorylmethoxy)butane-1,2-diol.
What is the SMILES notation for 3-(diethoxyphosphorylmethoxy)butane-1,2-diol?
The canonical SMILES for 3-(diethoxyphosphorylmethoxy)butane-1,2-diol is CCOP(=O)(COC(C)C(O)CO)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethoxy)butane-1,2-diol?
The InChIKey is VYMBZJWXMSQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O6P/c1-4-14-16(12,15-5-2)7-13-8(3)9(11)6-10/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-(diethoxyphosphorylmethoxy)butane-1,2-diol?
3-(diethoxyphosphorylmethoxy)butane-1,2-diol has a molecular weight of 256.23 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethoxy)butane-1,2-diol is sourced from PubChem (CID 19993549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).