oct-7-en-4-yn-3-yl dihydrogen phosphate

C8H13O4P — CID 118644164

IUPACoct-7-en-4-yn-3-yl dihydrogen phosphate
SMILESC=CCC#CC(CC)OP(=O)(O)O
InChIInChI=1S/C8H13O4P/c1-3-5-6-7-8(4-2)12-13(9,10)11/h3,8H,1,4-5H2,2H3,(H2,9,10,11)
InChIKeyLQVJATZUIYNUJU-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.45
Rot. Bonds4

About oct-7-en-4-yn-3-yl dihydrogen phosphate

oct-7-en-4-yn-3-yl dihydrogen phosphate (PubChem CID 118644164) has the molecular formula C8H13O4P and a molecular weight of 204.16 g/mol. Its IUPAC name is oct-7-en-4-yn-3-yl dihydrogen phosphate.

Molecular Properties

Compound Nameoct-7-en-4-yn-3-yl dihydrogen phosphate
PubChem CID118644164
Molecular FormulaC8H13O4P
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Nameoct-7-en-4-yn-3-yl dihydrogen phosphate
SMILESC=CCC#CC(CC)OP(=O)(O)O
InChIInChI=1S/C8H13O4P/c1-3-5-6-7-8(4-2)12-13(9,10)11/h3,8H,1,4-5H2,2H3,(H2,9,10,11)
InChIKeyLQVJATZUIYNUJU-UHFFFAOYSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
oct-6-en-1-yn-3-yl dihydrogen phosphate
CID 174748672
5-methoxypent-1-en-3-yl dihydrogen phosphate
CID 175476467
(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate
CID 174791121
4-bromohexan-3-yl dihydrogen phosphate
CID 57126282
heptan-4-yl dihydrogen phosphate
CID 18763997
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
5,5-dichloropent-1-en-3-yl dihydrogen phosphate
CID 88762073
1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate
CID 23132169

Frequently Asked Questions

What is the IUPAC name of oct-7-en-4-yn-3-yl dihydrogen phosphate?
The IUPAC name of oct-7-en-4-yn-3-yl dihydrogen phosphate (CID 118644164) is oct-7-en-4-yn-3-yl dihydrogen phosphate.
What is the SMILES notation for oct-7-en-4-yn-3-yl dihydrogen phosphate?
The canonical SMILES for oct-7-en-4-yn-3-yl dihydrogen phosphate is C=CCC#CC(CC)OP(=O)(O)O.
What is the InChIKey of oct-7-en-4-yn-3-yl dihydrogen phosphate?
The InChIKey is LQVJATZUIYNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4P/c1-3-5-6-7-8(4-2)12-13(9,10)11/h3,8H,1,4-5H2,2H3,(H2,9,10,11).
What are the key properties of oct-7-en-4-yn-3-yl dihydrogen phosphate?
oct-7-en-4-yn-3-yl dihydrogen phosphate has a molecular weight of 204.16 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-en-4-yn-3-yl dihydrogen phosphate is sourced from PubChem (CID 118644164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).