octadeca-1,3-dienyl dihydrogen phosphate

C18H35O4P — CID 78411250

IUPACoctadeca-1,3-dienyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCC=CC=COP(=O)(O)O
InChIInChI=1S/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h15-18H,2-14H2,1H3,(H2,19,20,21)
InChIKeyOZXHJMFUPFOZLA-UHFFFAOYSA-N
MW346.45 g/mol
LogP6.26
Rot. Bonds16

About octadeca-1,3-dienyl dihydrogen phosphate

octadeca-1,3-dienyl dihydrogen phosphate (PubChem CID 78411250) has the molecular formula C18H35O4P and a molecular weight of 346.45 g/mol. Its IUPAC name is octadeca-1,3-dienyl dihydrogen phosphate.

Molecular Properties

Compound Nameoctadeca-1,3-dienyl dihydrogen phosphate
PubChem CID78411250
Molecular FormulaC18H35O4P
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Nameoctadeca-1,3-dienyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCC=CC=COP(=O)(O)O
InChIInChI=1S/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h15-18H,2-14H2,1H3,(H2,19,20,21)
InChIKeyOZXHJMFUPFOZLA-UHFFFAOYSA-N
XLogP6.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadeca-1,3-dienyl dihydrogen phosphate?
The IUPAC name of octadeca-1,3-dienyl dihydrogen phosphate (CID 78411250) is octadeca-1,3-dienyl dihydrogen phosphate.
What is the SMILES notation for octadeca-1,3-dienyl dihydrogen phosphate?
The canonical SMILES for octadeca-1,3-dienyl dihydrogen phosphate is CCCCCCCCCCCCCCC=CC=COP(=O)(O)O.
What is the InChIKey of octadeca-1,3-dienyl dihydrogen phosphate?
The InChIKey is OZXHJMFUPFOZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h15-18H,2-14H2,1H3,(H2,19,20,21).
What are the key properties of octadeca-1,3-dienyl dihydrogen phosphate?
octadeca-1,3-dienyl dihydrogen phosphate has a molecular weight of 346.45 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-1,3-dienyl dihydrogen phosphate is sourced from PubChem (CID 78411250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).