phosphono 4-hydroxybutanoate

C8H18O12P2 — CID 141302386

IUPACphosphono 4-hydroxybutanoate
SMILESO=C(CCCO)OP(=O)(O)O.O=C(CCCO)OP(=O)(O)O
InChIInChI=1S/2C4H9O6P/c2*5-3-1-2-4(6)10-11(7,8)9/h2*5H,1-3H2,(H2,7,8,9)
InChIKeyOWPGPOLSAFLKEL-UHFFFAOYSA-N
MW368.17 g/mol
LogP-1.21
Rot. Bonds8

About phosphono 4-hydroxybutanoate

phosphono 4-hydroxybutanoate (PubChem CID 141302386) has the molecular formula C8H18O12P2 and a molecular weight of 368.17 g/mol. Its IUPAC name is phosphono 4-hydroxybutanoate.

Molecular Properties

Compound Namephosphono 4-hydroxybutanoate
PubChem CID141302386
Molecular FormulaC8H18O12P2
Molecular Weight368.17 g/mol
Exact Mass368.03
IUPAC Namephosphono 4-hydroxybutanoate
SMILESO=C(CCCO)OP(=O)(O)O.O=C(CCCO)OP(=O)(O)O
InChIInChI=1S/2C4H9O6P/c2*5-3-1-2-4(6)10-11(7,8)9/h2*5H,1-3H2,(H2,7,8,9)
InChIKeyOWPGPOLSAFLKEL-UHFFFAOYSA-N
XLogP-1.21
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.17
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

phosphono 2-hydroxyacetate
CID 22320969
phosphono butanoate
CID 266
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
phosphono butanoate;phosphoric acid
CID 175184207
ethene;phosphono octadecanoate;hydrate
CID 175287151
phosphono 7,7-dimethyloctanoate
CID 87552057
phosphono 6-acetamidohexanoate
CID 87087647
phosphono docos-13-enoate
CID 173153244
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
CID 87671485
bis(4-hydroxybutanoyloxy)bismuthanyl 4-hydroxybutanoate
CID 141066458

Frequently Asked Questions

What is the IUPAC name of phosphono 4-hydroxybutanoate?
The IUPAC name of phosphono 4-hydroxybutanoate (CID 141302386) is phosphono 4-hydroxybutanoate.
What is the SMILES notation for phosphono 4-hydroxybutanoate?
The canonical SMILES for phosphono 4-hydroxybutanoate is O=C(CCCO)OP(=O)(O)O.O=C(CCCO)OP(=O)(O)O.
What is the InChIKey of phosphono 4-hydroxybutanoate?
The InChIKey is OWPGPOLSAFLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9O6P/c2*5-3-1-2-4(6)10-11(7,8)9/h2*5H,1-3H2,(H2,7,8,9).
What are the key properties of phosphono 4-hydroxybutanoate?
phosphono 4-hydroxybutanoate has a molecular weight of 368.17 g/mol, XLogP of -1.21, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 4-hydroxybutanoate is sourced from PubChem (CID 141302386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).