cyclopenta-1,4-dien-1-ylmethylphosphonic acid

C6H9O3P — CID 58371190

IUPACcyclopenta-1,4-dien-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1=CCC=C1
InChIInChI=1S/C6H9O3P/c7-10(8,9)5-6-3-1-2-4-6/h1,3-4H,2,5H2,(H2,7,8,9)
InChIKeyBNGNSPLHWUTVJK-UHFFFAOYSA-N
MW160.11 g/mol
LogP1.05
Rot. Bonds2

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

cyclopenta-1,4-dien-1-ylmethylphosphonic acid (PubChem CID 58371190) has the molecular formula C6H9O3P and a molecular weight of 160.11 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylmethylphosphonic acid.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-ylmethylphosphonic acid
PubChem CID58371190
Molecular FormulaC6H9O3P
Molecular Weight160.11 g/mol
Exact Mass160.03
IUPAC Namecyclopenta-1,4-dien-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1=CCC=C1
InChIInChI=1S/C6H9O3P/c7-10(8,9)5-6-3-1-2-4-6/h1,3-4H,2,5H2,(H2,7,8,9)
InChIKeyBNGNSPLHWUTVJK-UHFFFAOYSA-N
XLogP1.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.11
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phosphocyclopentadiene
CID 18459630
Methylene(phenyl)phosphinic acid
CID 129723581
4-Methylpent-3-enylphosphonic acid
CID 11423767
fluoro-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phosphinic acid
CID 142143106
[(2E)-4-methylpenta-2,4-dien-2-yl]phosphonic acid
CID 20403109
[(2Z)-4-methylpenta-2,4-dien-2-yl]phosphonic acid
CID 53375251
Cyclohexa-1,5-dien-1-ylmethylphosphonic acid
CID 54160522
(4-Methylpenta-2,4-dien-2-yl)phosphonic acid
CID 54322802
Cyclohexa-1,4-dien-1-ylmethylphosphonic acid
CID 57228292
Cyclopenta-1,3-dien-1-ylmethylphosphonic acid
CID 58371192
Cyclopenta-1,3-dien-1-ylphosphonic acid
CID 66764807
(6-Methylidenecyclohexa-1,3-dien-1-yl)phosphonic acid
CID 69017472

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-ylmethylphosphonic acid?
The IUPAC name of cyclopenta-1,4-dien-1-ylmethylphosphonic acid (CID 58371190) is cyclopenta-1,4-dien-1-ylmethylphosphonic acid.
What is the SMILES notation for cyclopenta-1,4-dien-1-ylmethylphosphonic acid?
The canonical SMILES for cyclopenta-1,4-dien-1-ylmethylphosphonic acid is O=P(O)(O)CC1=CCC=C1.
What is the InChIKey of cyclopenta-1,4-dien-1-ylmethylphosphonic acid?
The InChIKey is BNGNSPLHWUTVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3P/c7-10(8,9)5-6-3-1-2-4-6/h1,3-4H,2,5H2,(H2,7,8,9).
What are the key properties of cyclopenta-1,4-dien-1-ylmethylphosphonic acid?
cyclopenta-1,4-dien-1-ylmethylphosphonic acid has a molecular weight of 160.11 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-ylmethylphosphonic acid is sourced from PubChem (CID 58371190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).