3,7-dimethyloct-6-enyl dihydrogen phosphate

C10H21O4P — CID 10105516

IUPAC3,7-dimethyloct-6-enyl dihydrogen phosphate
SMILESCC(C)=CCCC(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)
InChIKeyQQFRZBHFFRFUIH-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.87
Rot. Bonds7

About 3,7-dimethyloct-6-enyl dihydrogen phosphate

3,7-dimethyloct-6-enyl dihydrogen phosphate (PubChem CID 10105516) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl dihydrogen phosphate
PubChem CID10105516
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name3,7-dimethyloct-6-enyl dihydrogen phosphate
SMILESCC(C)=CCCC(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)
InChIKeyQQFRZBHFFRFUIH-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.87
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 3,7-dimethyloct-6-enyl dihydrogen phosphate?
The IUPAC name of 3,7-dimethyloct-6-enyl dihydrogen phosphate (CID 10105516) is 3,7-dimethyloct-6-enyl dihydrogen phosphate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl dihydrogen phosphate?
The canonical SMILES for 3,7-dimethyloct-6-enyl dihydrogen phosphate is CC(C)=CCCC(C)CCOP(=O)(O)O.
What is the InChIKey of 3,7-dimethyloct-6-enyl dihydrogen phosphate?
The InChIKey is QQFRZBHFFRFUIH-UHFFFAOYSA-N. 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).
What are the key properties of 3,7-dimethyloct-6-enyl dihydrogen phosphate?
3,7-dimethyloct-6-enyl dihydrogen phosphate has a molecular weight of 236.25 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl dihydrogen phosphate is sourced from PubChem (CID 10105516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).