4-methylpenta-2,4-dien-2-ylphosphonic acid

C6H11O3P — CID 54322802

IUPAC4-methylpenta-2,4-dien-2-ylphosphonic acid
SMILESC=C(C)C=C(C)P(=O)(O)O
InChIInChI=1S/C6H11O3P/c1-5(2)4-6(3)10(7,8)9/h4H,1H2,2-3H3,(H2,7,8,9)
InChIKeySSUYASWJXAEBCY-UHFFFAOYSA-N
MW162.12 g/mol
LogP1.64
Rot. Bonds2

About 4-methylpenta-2,4-dien-2-ylphosphonic acid

4-methylpenta-2,4-dien-2-ylphosphonic acid (PubChem CID 54322802) has the molecular formula C6H11O3P and a molecular weight of 162.12 g/mol. Its IUPAC name is 4-methylpenta-2,4-dien-2-ylphosphonic acid.

Molecular Properties

Compound Name4-methylpenta-2,4-dien-2-ylphosphonic acid
PubChem CID54322802
Molecular FormulaC6H11O3P
Molecular Weight162.12 g/mol
Exact Mass162.04
IUPAC Name4-methylpenta-2,4-dien-2-ylphosphonic acid
SMILESC=C(C)C=C(C)P(=O)(O)O
InChIInChI=1S/C6H11O3P/c1-5(2)4-6(3)10(7,8)9/h4H,1H2,2-3H3,(H2,7,8,9)
InChIKeySSUYASWJXAEBCY-UHFFFAOYSA-N
XLogP1.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpenta-2,4-dien-2-ylphosphonic acid?
The IUPAC name of 4-methylpenta-2,4-dien-2-ylphosphonic acid (CID 54322802) is 4-methylpenta-2,4-dien-2-ylphosphonic acid.
What is the SMILES notation for 4-methylpenta-2,4-dien-2-ylphosphonic acid?
The canonical SMILES for 4-methylpenta-2,4-dien-2-ylphosphonic acid is C=C(C)C=C(C)P(=O)(O)O.
What is the InChIKey of 4-methylpenta-2,4-dien-2-ylphosphonic acid?
The InChIKey is SSUYASWJXAEBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O3P/c1-5(2)4-6(3)10(7,8)9/h4H,1H2,2-3H3,(H2,7,8,9).
What are the key properties of 4-methylpenta-2,4-dien-2-ylphosphonic acid?
4-methylpenta-2,4-dien-2-ylphosphonic acid has a molecular weight of 162.12 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpenta-2,4-dien-2-ylphosphonic acid is sourced from PubChem (CID 54322802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).