[(3S)-3,7-dimethyloct-6-enyl] phosphate

C10H19O4P-2 — CID 138983511

IUPAC[(3S)-3,7-dimethyloct-6-enyl] phosphate
SMILESCC(C)=CCC[C@H](C)CCOP(=O)([O-])[O-]
InChIInChI=1S/C10H21O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,10H,4,6-8H2,1-3H3,(H2,11,12,13)/p-2/t10-/m0/s1
InChIKeyQQFRZBHFFRFUIH-JTQLQIEISA-L
MW234.23 g/mol
LogP1.60
Rot. Bonds7

About [(3S)-3,7-dimethyloct-6-enyl] phosphate

[(3S)-3,7-dimethyloct-6-enyl] phosphate (PubChem CID 138983511) has the molecular formula C10H19O4P-2 and a molecular weight of 234.23 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] phosphate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] phosphate
PubChem CID138983511
Molecular FormulaC10H19O4P-2
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] phosphate
SMILESCC(C)=CCC[C@H](C)CCOP(=O)([O-])[O-]
InChIInChI=1S/C10H21O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,10H,4,6-8H2,1-3H3,(H2,11,12,13)/p-2/t10-/m0/s1
InChIKeyQQFRZBHFFRFUIH-JTQLQIEISA-L
XLogP1.60
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
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 [(3S)-3,7-dimethyloct-6-enyl] phosphate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] phosphate (CID 138983511) is [(3S)-3,7-dimethyloct-6-enyl] phosphate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] phosphate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] phosphate is CC(C)=CCC[C@H](C)CCOP(=O)([O-])[O-].
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] phosphate?
The InChIKey is QQFRZBHFFRFUIH-JTQLQIEISA-L. The full InChI is InChI=1S/C10H21O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,10H,4,6-8H2,1-3H3,(H2,11,12,13)/p-2/t10-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] phosphate?
[(3S)-3,7-dimethyloct-6-enyl] phosphate has a molecular weight of 234.23 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] phosphate is sourced from PubChem (CID 138983511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).