oct-4-en-4-yl dihydrogen phosphate

C8H17O4P — CID 57072232

IUPACoct-4-en-4-yl dihydrogen phosphate
SMILESCCCC=C(CCC)OP(=O)(O)O
InChIInChI=1S/C8H17O4P/c1-3-5-7-8(6-4-2)12-13(9,10)11/h7H,3-6H2,1-2H3,(H2,9,10,11)
InChIKeyCOIQYFNUZLZMRA-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.58
Rot. Bonds6

About oct-4-en-4-yl dihydrogen phosphate

oct-4-en-4-yl dihydrogen phosphate (PubChem CID 57072232) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is oct-4-en-4-yl dihydrogen phosphate.

Molecular Properties

Compound Nameoct-4-en-4-yl dihydrogen phosphate
PubChem CID57072232
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Nameoct-4-en-4-yl dihydrogen phosphate
SMILESCCCC=C(CCC)OP(=O)(O)O
InChIInChI=1S/C8H17O4P/c1-3-5-7-8(6-4-2)12-13(9,10)11/h7H,3-6H2,1-2H3,(H2,9,10,11)
InChIKeyCOIQYFNUZLZMRA-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-4-en-4-yl dihydrogen phosphate?
The IUPAC name of oct-4-en-4-yl dihydrogen phosphate (CID 57072232) is oct-4-en-4-yl dihydrogen phosphate.
What is the SMILES notation for oct-4-en-4-yl dihydrogen phosphate?
The canonical SMILES for oct-4-en-4-yl dihydrogen phosphate is CCCC=C(CCC)OP(=O)(O)O.
What is the InChIKey of oct-4-en-4-yl dihydrogen phosphate?
The InChIKey is COIQYFNUZLZMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-3-5-7-8(6-4-2)12-13(9,10)11/h7H,3-6H2,1-2H3,(H2,9,10,11).
What are the key properties of oct-4-en-4-yl dihydrogen phosphate?
oct-4-en-4-yl dihydrogen phosphate has a molecular weight of 208.19 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-4-en-4-yl dihydrogen phosphate is sourced from PubChem (CID 57072232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).