3-hexylnon-2-enyl dihydrogen phosphate

C15H31O4P — CID 101268223

IUPAC3-hexylnon-2-enyl dihydrogen phosphate
SMILESCCCCCCC(=CCOP(=O)(O)O)CCCCCC
InChIInChI=1S/C15H31O4P/c1-3-5-7-9-11-15(12-10-8-6-4-2)13-14-19-20(16,17)18/h13H,3-12,14H2,1-2H3,(H2,16,17,18)
InChIKeyMRJPJBNBWGLROE-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.96
Rot. Bonds13

About 3-hexylnon-2-enyl dihydrogen phosphate

3-hexylnon-2-enyl dihydrogen phosphate (PubChem CID 101268223) has the molecular formula C15H31O4P and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-hexylnon-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3-hexylnon-2-enyl dihydrogen phosphate
PubChem CID101268223
Molecular FormulaC15H31O4P
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name3-hexylnon-2-enyl dihydrogen phosphate
SMILESCCCCCCC(=CCOP(=O)(O)O)CCCCCC
InChIInChI=1S/C15H31O4P/c1-3-5-7-9-11-15(12-10-8-6-4-2)13-14-19-20(16,17)18/h13H,3-12,14H2,1-2H3,(H2,16,17,18)
InChIKeyMRJPJBNBWGLROE-UHFFFAOYSA-N
XLogP4.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170842594
CID 170842594
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367

Frequently Asked Questions

What is the IUPAC name of 3-hexylnon-2-enyl dihydrogen phosphate?
The IUPAC name of 3-hexylnon-2-enyl dihydrogen phosphate (CID 101268223) is 3-hexylnon-2-enyl dihydrogen phosphate.
What is the SMILES notation for 3-hexylnon-2-enyl dihydrogen phosphate?
The canonical SMILES for 3-hexylnon-2-enyl dihydrogen phosphate is CCCCCCC(=CCOP(=O)(O)O)CCCCCC.
What is the InChIKey of 3-hexylnon-2-enyl dihydrogen phosphate?
The InChIKey is MRJPJBNBWGLROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O4P/c1-3-5-7-9-11-15(12-10-8-6-4-2)13-14-19-20(16,17)18/h13H,3-12,14H2,1-2H3,(H2,16,17,18).
What are the key properties of 3-hexylnon-2-enyl dihydrogen phosphate?
3-hexylnon-2-enyl dihydrogen phosphate has a molecular weight of 306.38 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnon-2-enyl dihydrogen phosphate is sourced from PubChem (CID 101268223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).