cyclohexa-1,4-dien-1-ylmethylphosphonic acid

C7H11O3P — CID 57228292

IUPACcyclohexa-1,4-dien-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1=CCC=CC1
InChIInChI=1S/C7H11O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-2,5H,3-4,6H2,(H2,8,9,10)
InChIKeyQAQXIXRKFQMWIT-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.44
Rot. Bonds2

About cyclohexa-1,4-dien-1-ylmethylphosphonic acid

cyclohexa-1,4-dien-1-ylmethylphosphonic acid (PubChem CID 57228292) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is cyclohexa-1,4-dien-1-ylmethylphosphonic acid.

Molecular Properties

Compound Namecyclohexa-1,4-dien-1-ylmethylphosphonic acid
PubChem CID57228292
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Namecyclohexa-1,4-dien-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1=CCC=CC1
InChIInChI=1S/C7H11O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-2,5H,3-4,6H2,(H2,8,9,10)
InChIKeyQAQXIXRKFQMWIT-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Mls003115833
CID 328228
Methylene(phenyl)phosphinic acid
CID 129723581
4-Methylpent-3-enylphosphonic acid
CID 11423767
[Cyclohexa-1,4-dien-1-ylmethyl(fluorooxy)phosphoryl] hypofluorite
CID 91487687
Ethylidene-tetramethylene phosphonic acid
CID 87731824
Cyclohexa-1,4-diene phosphonate
CID 129765677
hydroxy-oxo-[(E)-pent-3-enyl]phosphanium
CID 20026337
Cyclohexa-1,3-dien-1-ylphosphonic acid
CID 20284611
Cyclohex-3-en-1-ylphosphonic acid
CID 23415582
Cyclohex-2-en-1-ylphosphonic acid
CID 23415584
3-Ethylpent-2-enylphosphonic acid
CID 53442945
2,4-Dimethylpent-3-en-2-ylphosphonic acid
CID 53758383

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-dien-1-ylmethylphosphonic acid?
The IUPAC name of cyclohexa-1,4-dien-1-ylmethylphosphonic acid (CID 57228292) is cyclohexa-1,4-dien-1-ylmethylphosphonic acid.
What is the SMILES notation for cyclohexa-1,4-dien-1-ylmethylphosphonic acid?
The canonical SMILES for cyclohexa-1,4-dien-1-ylmethylphosphonic acid is O=P(O)(O)CC1=CCC=CC1.
What is the InChIKey of cyclohexa-1,4-dien-1-ylmethylphosphonic acid?
The InChIKey is QAQXIXRKFQMWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-2,5H,3-4,6H2,(H2,8,9,10).
What are the key properties of cyclohexa-1,4-dien-1-ylmethylphosphonic acid?
cyclohexa-1,4-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-1,4-dien-1-ylmethylphosphonic acid is sourced from PubChem (CID 57228292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).