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

C8H20O7P2 — CID 174192214

IUPAC2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
SMILESCCC(C)(OP(=O)(O)C(C)(O)CC)P(=O)(O)O
InChIInChI=1S/C8H20O7P2/c1-5-7(3,9)17(13,14)15-8(4,6-2)16(10,11)12/h9H,5-6H2,1-4H3,(H,13,14)(H2,10,11,12)
InChIKeyVAKLOQYSJBTUGI-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.61
Rot. Bonds6

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

2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid (PubChem CID 174192214) has the molecular formula C8H20O7P2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
PubChem CID174192214
Molecular FormulaC8H20O7P2
Molecular Weight290.19 g/mol
Exact Mass290.07
IUPAC Name2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
SMILESCCC(C)(OP(=O)(O)C(C)(O)CC)P(=O)(O)O
InChIInChI=1S/C8H20O7P2/c1-5-7(3,9)17(13,14)15-8(4,6-2)16(10,11)12/h9H,5-6H2,1-4H3,(H,13,14)(H2,10,11,12)
InChIKeyVAKLOQYSJBTUGI-UHFFFAOYSA-N
XLogP1.61
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid
CID 123971949
(2,4-dihydroxy-4-phosphonopentan-2-yl)phosphonic acid
CID 14325355
[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid
CID 88638085
disodium;(1-hydroxy-1-phosphonatopropyl)phosphonic acid
CID 133053613
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
CID 90167538
CID 90167538
ethyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
CID 139581745
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
methoxy(propyl)phosphinic acid;2-methylbutan-2-ylphosphonic acid
CID 158654735
3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123746901
[5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123361596
(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
CID 130302814

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The IUPAC name of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid (CID 174192214) is 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid.
What is the SMILES notation for 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The canonical SMILES for 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid is CCC(C)(OP(=O)(O)C(C)(O)CC)P(=O)(O)O.
What is the InChIKey of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The InChIKey is VAKLOQYSJBTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20O7P2/c1-5-7(3,9)17(13,14)15-8(4,6-2)16(10,11)12/h9H,5-6H2,1-4H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid has a molecular weight of 290.19 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid is sourced from PubChem (CID 174192214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).