3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol

C13H21O6P — CID 123374932

IUPAC3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol
SMILESCCC(O)COP(=O)(OCC(O)CO)c1ccccc1
InChIInChI=1S/C13H21O6P/c1-2-11(15)9-18-20(17,19-10-12(16)8-14)13-6-4-3-5-7-13/h3-7,11-12,14-16H,2,8-10H2,1H3
InChIKeyOZFNLSGZXBPARB-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.66
Rot. Bonds9

About 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol

3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol (PubChem CID 123374932) has the molecular formula C13H21O6P and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol
PubChem CID123374932
Molecular FormulaC13H21O6P
Molecular Weight304.28 g/mol
Exact Mass304.11
IUPAC Name3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol
SMILESCCC(O)COP(=O)(OCC(O)CO)c1ccccc1
InChIInChI=1S/C13H21O6P/c1-2-11(15)9-18-20(17,19-10-12(16)8-14)13-6-4-3-5-7-13/h3-7,11-12,14-16H,2,8-10H2,1H3
InChIKeyOZFNLSGZXBPARB-UHFFFAOYSA-N
XLogP0.66
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
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-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol?
The IUPAC name of 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol (CID 123374932) is 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol?
The canonical SMILES for 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol is CCC(O)COP(=O)(OCC(O)CO)c1ccccc1.
What is the InChIKey of 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol?
The InChIKey is OZFNLSGZXBPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O6P/c1-2-11(15)9-18-20(17,19-10-12(16)8-14)13-6-4-3-5-7-13/h3-7,11-12,14-16H,2,8-10H2,1H3.
What are the key properties of 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol?
3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol has a molecular weight of 304.28 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxybutoxy(phenyl)phosphoryl]oxypropane-1,2-diol is sourced from PubChem (CID 123374932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).