3-methylbut-2-en-2-yl phosphono hydrogen phosphate

C5H12O7P2 — CID 141153838

IUPAC3-methylbut-2-en-2-yl phosphono hydrogen phosphate
SMILESCC(C)=C(C)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2/c1-4(2)5(3)11-14(9,10)12-13(6,7)8/h1-3H3,(H,9,10)(H2,6,7,8)
InChIKeyBYDVKVHIIUVENM-UHFFFAOYSA-N
MW246.09 g/mol
LogP1.53
Rot. Bonds4

About 3-methylbut-2-en-2-yl phosphono hydrogen phosphate

3-methylbut-2-en-2-yl phosphono hydrogen phosphate (PubChem CID 141153838) has the molecular formula C5H12O7P2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 3-methylbut-2-en-2-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-2-en-2-yl phosphono hydrogen phosphate
PubChem CID141153838
Molecular FormulaC5H12O7P2
Molecular Weight246.09 g/mol
Exact Mass246.01
IUPAC Name3-methylbut-2-en-2-yl phosphono hydrogen phosphate
SMILESCC(C)=C(C)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2/c1-4(2)5(3)11-14(9,10)12-13(6,7)8/h1-3H3,(H,9,10)(H2,6,7,8)
InChIKeyBYDVKVHIIUVENM-UHFFFAOYSA-N
XLogP1.53
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 51.53
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'}

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Related Compounds

[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
CID 170843855
CID 170843855
acetic acid;phosphono dihydrogen phosphate;phosphoric acid
CID 88733603
[hydroxy(phosphonooxy)phosphoryl] carbamate
CID 174634052
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429
CID 131848730
CID 131848730
azane;methyl phosphono hydrogen phosphate
CID 175124465
calcium;hydride;[hydroxy(phosphonooxy)phosphoryl] hydrogen carbonate
CID 174664058
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-en-2-yl phosphono hydrogen phosphate?
The IUPAC name of 3-methylbut-2-en-2-yl phosphono hydrogen phosphate (CID 141153838) is 3-methylbut-2-en-2-yl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylbut-2-en-2-yl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylbut-2-en-2-yl phosphono hydrogen phosphate is CC(C)=C(C)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylbut-2-en-2-yl phosphono hydrogen phosphate?
The InChIKey is BYDVKVHIIUVENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2/c1-4(2)5(3)11-14(9,10)12-13(6,7)8/h1-3H3,(H,9,10)(H2,6,7,8).
What are the key properties of 3-methylbut-2-en-2-yl phosphono hydrogen phosphate?
3-methylbut-2-en-2-yl phosphono hydrogen phosphate has a molecular weight of 246.09 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-en-2-yl phosphono hydrogen phosphate is sourced from PubChem (CID 141153838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).