3-methylbut-2-enyl phosphono hydrogen phosphate

C5H12O7P2 — CID 647

IUPAC3-methylbut-2-enyl phosphono hydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyCBIDRCWHNCKSTO-UHFFFAOYSA-N
MW246.09 g/mol
LogP1.18
Rot. Bonds5

About 3-methylbut-2-enyl phosphono hydrogen phosphate

3-methylbut-2-enyl phosphono hydrogen phosphate (PubChem CID 647) has the molecular formula C5H12O7P2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 3-methylbut-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-2-enyl phosphono hydrogen phosphate
PubChem CID647
Molecular FormulaC5H12O7P2
Molecular Weight246.09 g/mol
Exact Mass246.01
IUPAC Name3-methylbut-2-enyl phosphono hydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyCBIDRCWHNCKSTO-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
CID 5281976
Diphosphoric acid, mono(3-methyl-2-butenyl) ester, ion(3-)
CID 15983958
(E)-4-Hydroxy-3-methyl-but-2-enyl pyrophosphate
CID 21597501
[(Z)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 6126867
Dimethylallyl phosphate
CID 10374782
P-(4-Hydroxy-3-methyl-2-buten-1-yl) trihydrogen (diphosphate)
CID 786
[(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 24823437
3,3-Dimethylallyl phosphate
CID 18619099
cis-2-Butenylpyrophosphate
CID 44363535
Crotyl phosphate
CID 6365393
[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 11521781
Crotyl diphosphate
CID 15818139

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-methylbut-2-enyl phosphono hydrogen phosphate (CID 647) is 3-methylbut-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylbut-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylbut-2-enyl phosphono hydrogen phosphate is CC(C)=CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylbut-2-enyl phosphono hydrogen phosphate?
The InChIKey is CBIDRCWHNCKSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8).
What are the key properties of 3-methylbut-2-enyl phosphono hydrogen phosphate?
3-methylbut-2-enyl phosphono hydrogen phosphate has a molecular weight of 246.09 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).