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

C8H17O4P — CID 162369722

IUPAC[(E)-3-methylhept-2-enyl] dihydrogen phosphate
SMILESCCCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C8H17O4P/c1-3-4-5-8(2)6-7-12-13(9,10)11/h6H,3-5,7H2,1-2H3,(H2,9,10,11)/b8-6+
InChIKeyQMNGGLZLXZOOFN-SOFGYWHQSA-N
MW208.19 g/mol
LogP2.23
Rot. Bonds6

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

[(E)-3-methylhept-2-enyl] dihydrogen phosphate (PubChem CID 162369722) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is [(E)-3-methylhept-2-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methylhept-2-enyl] dihydrogen phosphate
PubChem CID162369722
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name[(E)-3-methylhept-2-enyl] dihydrogen phosphate
SMILESCCCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C8H17O4P/c1-3-4-5-8(2)6-7-12-13(9,10)11/h6H,3-5,7H2,1-2H3,(H2,9,10,11)/b8-6+
InChIKeyQMNGGLZLXZOOFN-SOFGYWHQSA-N
XLogP2.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.23
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-methylhept-2-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-3-methylhept-2-enyl] dihydrogen phosphate (CID 162369722) is [(E)-3-methylhept-2-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-3-methylhept-2-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-3-methylhept-2-enyl] dihydrogen phosphate is CCCC/C(C)=C/COP(=O)(O)O.
What is the InChIKey of [(E)-3-methylhept-2-enyl] dihydrogen phosphate?
The InChIKey is QMNGGLZLXZOOFN-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H17O4P/c1-3-4-5-8(2)6-7-12-13(9,10)11/h6H,3-5,7H2,1-2H3,(H2,9,10,11)/b8-6+.
What are the key properties of [(E)-3-methylhept-2-enyl] dihydrogen phosphate?
[(E)-3-methylhept-2-enyl] dihydrogen phosphate has a molecular weight of 208.19 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylhept-2-enyl] dihydrogen phosphate is sourced from PubChem (CID 162369722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).