[(E)-3-methylhex-2-enyl] dihydrogen phosphate

C7H15O4P — CID 131800958

IUPAC[(E)-3-methylhex-2-enyl] dihydrogen phosphate
SMILESCCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-3-4-7(2)5-6-11-12(8,9)10/h5H,3-4,6H2,1-2H3,(H2,8,9,10)/b7-5+
InChIKeyQFTXOINSFIOLQI-FNORWQNLSA-N
MW194.17 g/mol
LogP1.84
Rot. Bonds5

About [(E)-3-methylhex-2-enyl] dihydrogen phosphate

[(E)-3-methylhex-2-enyl] dihydrogen phosphate (PubChem CID 131800958) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is [(E)-3-methylhex-2-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methylhex-2-enyl] dihydrogen phosphate
PubChem CID131800958
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name[(E)-3-methylhex-2-enyl] dihydrogen phosphate
SMILESCCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-3-4-7(2)5-6-11-12(8,9)10/h5H,3-4,6H2,1-2H3,(H2,8,9,10)/b7-5+
InChIKeyQFTXOINSFIOLQI-FNORWQNLSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylhex-2-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-3-methylhex-2-enyl] dihydrogen phosphate (CID 131800958) is [(E)-3-methylhex-2-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-3-methylhex-2-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-3-methylhex-2-enyl] dihydrogen phosphate is CCC/C(C)=C/COP(=O)(O)O.
What is the InChIKey of [(E)-3-methylhex-2-enyl] dihydrogen phosphate?
The InChIKey is QFTXOINSFIOLQI-FNORWQNLSA-N. The full InChI is InChI=1S/C7H15O4P/c1-3-4-7(2)5-6-11-12(8,9)10/h5H,3-4,6H2,1-2H3,(H2,8,9,10)/b7-5+.
What are the key properties of [(E)-3-methylhex-2-enyl] dihydrogen phosphate?
[(E)-3-methylhex-2-enyl] dihydrogen phosphate has a molecular weight of 194.17 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylhex-2-enyl] dihydrogen phosphate is sourced from PubChem (CID 131800958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).