oct-6-en-1-yn-3-yl dihydrogen phosphate

C8H13O4P — CID 174748672

IUPACoct-6-en-1-yn-3-yl dihydrogen phosphate
SMILESC#CC(CCC=CC)OP(=O)(O)O
InChIInChI=1S/C8H13O4P/c1-3-5-6-7-8(4-2)12-13(9,10)11/h2-3,5,8H,6-7H2,1H3,(H2,9,10,11)
InChIKeySSRDJMOLQGPEQW-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.45
Rot. Bonds5

About oct-6-en-1-yn-3-yl dihydrogen phosphate

oct-6-en-1-yn-3-yl dihydrogen phosphate (PubChem CID 174748672) has the molecular formula C8H13O4P and a molecular weight of 204.16 g/mol. Its IUPAC name is oct-6-en-1-yn-3-yl dihydrogen phosphate.

Molecular Properties

Compound Nameoct-6-en-1-yn-3-yl dihydrogen phosphate
PubChem CID174748672
Molecular FormulaC8H13O4P
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Nameoct-6-en-1-yn-3-yl dihydrogen phosphate
SMILESC#CC(CCC=CC)OP(=O)(O)O
InChIInChI=1S/C8H13O4P/c1-3-5-6-7-8(4-2)12-13(9,10)11/h2-3,5,8H,6-7H2,1H3,(H2,9,10,11)
InChIKeySSRDJMOLQGPEQW-UHFFFAOYSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-6-en-1-yn-3-yl dihydrogen phosphate?
The IUPAC name of oct-6-en-1-yn-3-yl dihydrogen phosphate (CID 174748672) is oct-6-en-1-yn-3-yl dihydrogen phosphate.
What is the SMILES notation for oct-6-en-1-yn-3-yl dihydrogen phosphate?
The canonical SMILES for oct-6-en-1-yn-3-yl dihydrogen phosphate is C#CC(CCC=CC)OP(=O)(O)O.
What is the InChIKey of oct-6-en-1-yn-3-yl dihydrogen phosphate?
The InChIKey is SSRDJMOLQGPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4P/c1-3-5-6-7-8(4-2)12-13(9,10)11/h2-3,5,8H,6-7H2,1H3,(H2,9,10,11).
What are the key properties of oct-6-en-1-yn-3-yl dihydrogen phosphate?
oct-6-en-1-yn-3-yl dihydrogen phosphate has a molecular weight of 204.16 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-6-en-1-yn-3-yl dihydrogen phosphate is sourced from PubChem (CID 174748672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).