cyclohexa-1,3-dien-1-yl dihydrogen phosphate

C6H9O4P — CID 89182221

IUPACcyclohexa-1,3-dien-1-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1=CC=CCC1
InChIInChI=1S/C6H9O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-2,4H,3,5H2,(H2,7,8,9)
InChIKeySZIRMGVNBOIJSM-UHFFFAOYSA-N
MW176.11 g/mol
LogP1.33
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl dihydrogen phosphate

cyclohexa-1,3-dien-1-yl dihydrogen phosphate (PubChem CID 89182221) has the molecular formula C6H9O4P and a molecular weight of 176.11 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl dihydrogen phosphate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl dihydrogen phosphate
PubChem CID89182221
Molecular FormulaC6H9O4P
Molecular Weight176.11 g/mol
Exact Mass176.02
IUPAC Namecyclohexa-1,3-dien-1-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1=CC=CCC1
InChIInChI=1S/C6H9O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-2,4H,3,5H2,(H2,7,8,9)
InChIKeySZIRMGVNBOIJSM-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.11
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl dihydrogen phosphate?
The IUPAC name of cyclohexa-1,3-dien-1-yl dihydrogen phosphate (CID 89182221) is cyclohexa-1,3-dien-1-yl dihydrogen phosphate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl dihydrogen phosphate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl dihydrogen phosphate is O=P(O)(O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl dihydrogen phosphate?
The InChIKey is SZIRMGVNBOIJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-2,4H,3,5H2,(H2,7,8,9).
What are the key properties of cyclohexa-1,3-dien-1-yl dihydrogen phosphate?
cyclohexa-1,3-dien-1-yl dihydrogen phosphate has a molecular weight of 176.11 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl dihydrogen phosphate is sourced from PubChem (CID 89182221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).