[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate

C6H14O7P2 — CID 155516962

IUPAC[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILESCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H14O7P2/c1-3-6(2)4-5-12-15(10,11)13-14(7,8)9/h4H,3,5H2,1-2H3,(H,10,11)(H2,7,8,9)/b6-4+
InChIKeyNFIFVJFRFHCXBE-GQCTYLIASA-N
MW260.12 g/mol
LogP1.57
Rot. Bonds6

About [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate

[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate (PubChem CID 155516962) has the molecular formula C6H14O7P2 and a molecular weight of 260.12 g/mol. Its IUPAC name is [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate
PubChem CID155516962
Molecular FormulaC6H14O7P2
Molecular Weight260.12 g/mol
Exact Mass260.02
IUPAC Name[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILESCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H14O7P2/c1-3-6(2)4-5-12-15(10,11)13-14(7,8)9/h4H,3,5H2,1-2H3,(H,10,11)(H2,7,8,9)/b6-4+
InChIKeyNFIFVJFRFHCXBE-GQCTYLIASA-N
XLogP1.57
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate (CID 155516962) is [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate is CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate?
The InChIKey is NFIFVJFRFHCXBE-GQCTYLIASA-N. The full InChI is InChI=1S/C6H14O7P2/c1-3-6(2)4-5-12-15(10,11)13-14(7,8)9/h4H,3,5H2,1-2H3,(H,10,11)(H2,7,8,9)/b6-4+.
What are the key properties of [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate has a molecular weight of 260.12 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 155516962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).