penta-1,4-dien-2-ylphosphonic acid

C5H9O3P — CID 23116776

IUPACpenta-1,4-dien-2-ylphosphonic acid
SMILESC=CCC(=C)P(=O)(O)O
InChIInChI=1S/C5H9O3P/c1-3-4-5(2)9(6,7)8/h3H,1-2,4H2,(H2,6,7,8)
InChIKeyBXYDYSBMOOXPDV-UHFFFAOYSA-N
MW148.10 g/mol
LogP1.25
Rot. Bonds3

About penta-1,4-dien-2-ylphosphonic acid

penta-1,4-dien-2-ylphosphonic acid (PubChem CID 23116776) has the molecular formula C5H9O3P and a molecular weight of 148.10 g/mol. Its IUPAC name is penta-1,4-dien-2-ylphosphonic acid.

Molecular Properties

Compound Namepenta-1,4-dien-2-ylphosphonic acid
PubChem CID23116776
Molecular FormulaC5H9O3P
Molecular Weight148.10 g/mol
Exact Mass148.03
IUPAC Namepenta-1,4-dien-2-ylphosphonic acid
SMILESC=CCC(=C)P(=O)(O)O
InChIInChI=1S/C5H9O3P/c1-3-4-5(2)9(6,7)8/h3H,1-2,4H2,(H2,6,7,8)
InChIKeyBXYDYSBMOOXPDV-UHFFFAOYSA-N
XLogP1.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.10
LogP ≤ 51.25
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

bis(prop-2-enyl)phosphinic acid;hydrochloride
CID 88719612
carbonic acid;4-methylidenehepta-1,6-diene
CID 88505176
N,N-dimethylprop-2-en-1-amine;phosphoric acid;hydrochloride
CID 174858360
bis(but-3-enyl)phosphinic acid
CID 10487444
fluorophosphonic acid;prop-2-en-1-amine
CID 173413969
acetylene;prop-2-enylphosphonic acid
CID 175361195
ethene;2-methylidenepent-4-enoic acid
CID 174232070
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
carbonochloridic acid;prop-2-enyl dihydrogen phosphate
CID 174647685
(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid
CID 87783120
(213C)pent-4-en-2-one
CID 173180315

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-2-ylphosphonic acid?
The IUPAC name of penta-1,4-dien-2-ylphosphonic acid (CID 23116776) is penta-1,4-dien-2-ylphosphonic acid.
What is the SMILES notation for penta-1,4-dien-2-ylphosphonic acid?
The canonical SMILES for penta-1,4-dien-2-ylphosphonic acid is C=CCC(=C)P(=O)(O)O.
What is the InChIKey of penta-1,4-dien-2-ylphosphonic acid?
The InChIKey is BXYDYSBMOOXPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O3P/c1-3-4-5(2)9(6,7)8/h3H,1-2,4H2,(H2,6,7,8).
What are the key properties of penta-1,4-dien-2-ylphosphonic acid?
penta-1,4-dien-2-ylphosphonic acid has a molecular weight of 148.10 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-2-ylphosphonic acid is sourced from PubChem (CID 23116776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).