3-methylbut-1-enyl phosphono hydrogen phosphate

C5H12O7P2 — CID 71374694

IUPAC3-methylbut-1-enyl phosphono hydrogen phosphate
SMILESCC(C)C=COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-5H,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyDVKDNGRTVQWALI-UHFFFAOYSA-N
MW246.09 g/mol
LogP1.38
Rot. Bonds5

About 3-methylbut-1-enyl phosphono hydrogen phosphate

3-methylbut-1-enyl phosphono hydrogen phosphate (PubChem CID 71374694) has the molecular formula C5H12O7P2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 3-methylbut-1-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-1-enyl phosphono hydrogen phosphate
PubChem CID71374694
Molecular FormulaC5H12O7P2
Molecular Weight246.09 g/mol
Exact Mass246.01
IUPAC Name3-methylbut-1-enyl phosphono hydrogen phosphate
SMILESCC(C)C=COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-5H,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyDVKDNGRTVQWALI-UHFFFAOYSA-N
XLogP1.38
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-methylbut-1-enyl 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

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-methylbut-1-enyl phosphono hydrogen phosphate (CID 71374694) is 3-methylbut-1-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylbut-1-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylbut-1-enyl phosphono hydrogen phosphate is CC(C)C=COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylbut-1-enyl phosphono hydrogen phosphate?
The InChIKey is DVKDNGRTVQWALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-5H,1-2H3,(H,9,10)(H2,6,7,8).
What are the key properties of 3-methylbut-1-enyl phosphono hydrogen phosphate?
3-methylbut-1-enyl phosphono hydrogen phosphate has a molecular weight of 246.09 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 71374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).