2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid

C9H22O7P2 — CID 123971949

IUPAC2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid
SMILESCCC(C)(OP(=O)(O)C(O)(CC)CC)P(=O)(O)O
InChIInChI=1S/C9H22O7P2/c1-5-8(4,17(11,12)13)16-18(14,15)9(10,6-2)7-3/h10H,5-7H2,1-4H3,(H,14,15)(H2,11,12,13)
InChIKeyMMGLSPBKMGICBL-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.00
Rot. Bonds7

About 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid

2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid (PubChem CID 123971949) has the molecular formula C9H22O7P2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid
PubChem CID123971949
Molecular FormulaC9H22O7P2
Molecular Weight304.22 g/mol
Exact Mass304.08
IUPAC Name2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid
SMILESCCC(C)(OP(=O)(O)C(O)(CC)CC)P(=O)(O)O
InChIInChI=1S/C9H22O7P2/c1-5-8(4,17(11,12)13)16-18(14,15)9(10,6-2)7-3/h10H,5-7H2,1-4H3,(H,14,15)(H2,11,12,13)
InChIKeyMMGLSPBKMGICBL-UHFFFAOYSA-N
XLogP2.00
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The IUPAC name of 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid (CID 123971949) is 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid.
What is the SMILES notation for 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The canonical SMILES for 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid is CCC(C)(OP(=O)(O)C(O)(CC)CC)P(=O)(O)O.
What is the InChIKey of 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The InChIKey is MMGLSPBKMGICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O7P2/c1-5-8(4,17(11,12)13)16-18(14,15)9(10,6-2)7-3/h10H,5-7H2,1-4H3,(H,14,15)(H2,11,12,13).
What are the key properties of 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid has a molecular weight of 304.22 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid is sourced from PubChem (CID 123971949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).