cyclohexa-2,4-dien-1-yl dihydrogen phosphate

C6H9O4P — CID 91417250

IUPACcyclohexa-2,4-dien-1-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1C=CC=CC1
InChIInChI=1S/C6H9O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-4,6H,5H2,(H2,7,8,9)
InChIKeyBAUMYUJZUXRMAJ-UHFFFAOYSA-N
MW176.11 g/mol
LogP0.98
Rot. Bonds2

About cyclohexa-2,4-dien-1-yl dihydrogen phosphate

cyclohexa-2,4-dien-1-yl dihydrogen phosphate (PubChem CID 91417250) has the molecular formula C6H9O4P and a molecular weight of 176.11 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl dihydrogen phosphate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl dihydrogen phosphate
PubChem CID91417250
Molecular FormulaC6H9O4P
Molecular Weight176.11 g/mol
Exact Mass176.02
IUPAC Namecyclohexa-2,4-dien-1-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1C=CC=CC1
InChIInChI=1S/C6H9O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-4,6H,5H2,(H2,7,8,9)
InChIKeyBAUMYUJZUXRMAJ-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
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-2,4-dien-1-yl dihydrogen phosphate?
The IUPAC name of cyclohexa-2,4-dien-1-yl dihydrogen phosphate (CID 91417250) is cyclohexa-2,4-dien-1-yl dihydrogen phosphate.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl dihydrogen phosphate?
The canonical SMILES for cyclohexa-2,4-dien-1-yl dihydrogen phosphate is O=P(O)(O)OC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl dihydrogen phosphate?
The InChIKey is BAUMYUJZUXRMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-4,6H,5H2,(H2,7,8,9).
What are the key properties of cyclohexa-2,4-dien-1-yl dihydrogen phosphate?
cyclohexa-2,4-dien-1-yl dihydrogen phosphate has a molecular weight of 176.11 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl dihydrogen phosphate is sourced from PubChem (CID 91417250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).