butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid

C8H19ClO8P2 — CID 159887147

IUPACbutanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid
SMILESCCCC(=O)Cl.CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H7ClO.C4H12O7P2/c1-2-3-4(5)6;1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3H2,1H3;5H,2-3H2,1H3,(H2,6,7,8)(H2,9,10,11)
InChIKeyNUGYDJUJYDNDEP-UHFFFAOYSA-N
MW340.63 g/mol
LogP1.34
Rot. Bonds6

About butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid

butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid (PubChem CID 159887147) has the molecular formula C8H19ClO8P2 and a molecular weight of 340.63 g/mol. Its IUPAC name is butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Namebutanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid
PubChem CID159887147
Molecular FormulaC8H19ClO8P2
Molecular Weight340.63 g/mol
Exact Mass340.02
IUPAC Namebutanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid
SMILESCCCC(=O)Cl.CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H7ClO.C4H12O7P2/c1-2-3-4(5)6;1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3H2,1H3;5H,2-3H2,1H3,(H2,6,7,8)(H2,9,10,11)
InChIKeyNUGYDJUJYDNDEP-UHFFFAOYSA-N
XLogP1.34
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanoyl chloride;hydroiodide
CID 162309857
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
butyl-(3-chloro-3-oxopropyl)phosphinic acid;hydrochloride
CID 88803744
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346
dimethylphosphorylmethane;nonanoyl chloride
CID 91004797
butanoyl chloride;methyl hydrogen sulfate
CID 158966623
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
5,5-dichlorooctan-4-one
CID 10987199

Frequently Asked Questions

What is the IUPAC name of butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid?
The IUPAC name of butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid (CID 159887147) is butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid.
What is the SMILES notation for butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid?
The canonical SMILES for butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid is CCCC(=O)Cl.CCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid?
The InChIKey is NUGYDJUJYDNDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO.C4H12O7P2/c1-2-3-4(5)6;1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3H2,1H3;5H,2-3H2,1H3,(H2,6,7,8)(H2,9,10,11).
What are the key properties of butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid?
butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid has a molecular weight of 340.63 g/mol, XLogP of 1.34, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl chloride;(1-hydroxy-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 159887147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).