[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate

C8H18O8P2 — CID 15765318

IUPAC[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
SMILESCOCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H18O8P2/c1-8(4-3-6-14-2)5-7-15-18(12,13)16-17(9,10)11/h5H,3-4,6-7H2,1-2H3,(H,12,13)(H2,9,10,11)/b8-5+
InChIKeyDXXOLEGNWBIWSI-VMPITWQZSA-N
MW304.17 g/mol
LogP1.59
Rot. Bonds9

About [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate

[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate (PubChem CID 15765318) has the molecular formula C8H18O8P2 and a molecular weight of 304.17 g/mol. Its IUPAC name is [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
PubChem CID15765318
Molecular FormulaC8H18O8P2
Molecular Weight304.17 g/mol
Exact Mass304.05
IUPAC Name[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
SMILESCOCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H18O8P2/c1-8(4-3-6-14-2)5-7-15-18(12,13)16-17(9,10)11/h5H,3-4,6-7H2,1-2H3,(H,12,13)(H2,9,10,11)/b8-5+
InChIKeyDXXOLEGNWBIWSI-VMPITWQZSA-N
XLogP1.59
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate (CID 15765318) is [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate is COCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate?
The InChIKey is DXXOLEGNWBIWSI-VMPITWQZSA-N. The full InChI is InChI=1S/C8H18O8P2/c1-8(4-3-6-14-2)5-7-15-18(12,13)16-17(9,10)11/h5H,3-4,6-7H2,1-2H3,(H,12,13)(H2,9,10,11)/b8-5+.
What are the key properties of [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate?
[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate has a molecular weight of 304.17 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 15765318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).