cyclohexa-1,5-dien-1-ylmethylphosphonic acid

C7H11O3P — CID 54160522

IUPACcyclohexa-1,5-dien-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1=CCCC=C1
InChIInChI=1S/C7H11O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H2,8,9,10)
InChIKeyCEFSOJNMHDEOPG-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.44
Rot. Bonds2

About cyclohexa-1,5-dien-1-ylmethylphosphonic acid

cyclohexa-1,5-dien-1-ylmethylphosphonic acid (PubChem CID 54160522) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethylphosphonic acid.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethylphosphonic acid
PubChem CID54160522
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Namecyclohexa-1,5-dien-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1=CCCC=C1
InChIInChI=1S/C7H11O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H2,8,9,10)
InChIKeyCEFSOJNMHDEOPG-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-1,5-dien-1-ylmethylphosphonic acid?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethylphosphonic acid (CID 54160522) is cyclohexa-1,5-dien-1-ylmethylphosphonic acid.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethylphosphonic acid?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethylphosphonic acid is O=P(O)(O)CC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethylphosphonic acid?
The InChIKey is CEFSOJNMHDEOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H2,8,9,10).
What are the key properties of cyclohexa-1,5-dien-1-ylmethylphosphonic acid?
cyclohexa-1,5-dien-1-ylmethylphosphonic acid has a molecular weight of 174.14 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethylphosphonic acid is sourced from PubChem (CID 54160522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).