but-3-ynyl phosphono hydrogen phosphate

C4H8O7P2 — CID 46236598

IUPACbut-3-ynyl phosphono hydrogen phosphate
SMILESC#CCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
InChIKeyGYFWQGOZWDTPGX-UHFFFAOYSA-N
MW230.05 g/mol
LogP0.24
Rot. Bonds5

About but-3-ynyl phosphono hydrogen phosphate

but-3-ynyl phosphono hydrogen phosphate (PubChem CID 46236598) has the molecular formula C4H8O7P2 and a molecular weight of 230.05 g/mol. Its IUPAC name is but-3-ynyl phosphono hydrogen phosphate.

Molecular Properties

Compound Namebut-3-ynyl phosphono hydrogen phosphate
PubChem CID46236598
Molecular FormulaC4H8O7P2
Molecular Weight230.05 g/mol
Exact Mass229.97
IUPAC Namebut-3-ynyl phosphono hydrogen phosphate
SMILESC#CCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
InChIKeyGYFWQGOZWDTPGX-UHFFFAOYSA-N
XLogP0.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-3-ynyl phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
bis(dec-9-ynyl) hydrogen phosphate
CID 169041587
bis(hept-6-ynyl) hydrogen phosphate
CID 169041581
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
butyl phosphono hydrogen phosphate
CID 22278195
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
but-3-ynoxy(phenyl)phosphinic acid
CID 88830829
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
but-3-ynyl diethyl phosphate
CID 152673570
3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate
CID 3035525

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl phosphono hydrogen phosphate?
The IUPAC name of but-3-ynyl phosphono hydrogen phosphate (CID 46236598) is but-3-ynyl phosphono hydrogen phosphate.
What is the SMILES notation for but-3-ynyl phosphono hydrogen phosphate?
The canonical SMILES for but-3-ynyl phosphono hydrogen phosphate is C#CCCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of but-3-ynyl phosphono hydrogen phosphate?
The InChIKey is GYFWQGOZWDTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7).
What are the key properties of but-3-ynyl phosphono hydrogen phosphate?
but-3-ynyl phosphono hydrogen phosphate has a molecular weight of 230.05 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl phosphono hydrogen phosphate is sourced from PubChem (CID 46236598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).