4-methylpent-3-enylphosphonic acid

C6H13O3P — CID 11423767

IUPAC4-methylpent-3-enylphosphonic acid
SMILESCC(C)=CCCP(=O)(O)O
InChIInChI=1S/C6H13O3P/c1-6(2)4-3-5-10(7,8)9/h4H,3,5H2,1-2H3,(H2,7,8,9)
InChIKeyXZRUDDFTZNELMF-UHFFFAOYSA-N
MW164.14 g/mol
LogP1.52
Rot. Bonds3

About 4-methylpent-3-enylphosphonic acid

4-methylpent-3-enylphosphonic acid (PubChem CID 11423767) has the molecular formula C6H13O3P and a molecular weight of 164.14 g/mol. Its IUPAC name is 4-methylpent-3-enylphosphonic acid.

Molecular Properties

Compound Name4-methylpent-3-enylphosphonic acid
PubChem CID11423767
Molecular FormulaC6H13O3P
Molecular Weight164.14 g/mol
Exact Mass164.06
IUPAC Name4-methylpent-3-enylphosphonic acid
SMILESCC(C)=CCCP(=O)(O)O
InChIInChI=1S/C6H13O3P/c1-6(2)4-3-5-10(7,8)9/h4H,3,5H2,1-2H3,(H2,7,8,9)
InChIKeyXZRUDDFTZNELMF-UHFFFAOYSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-enylphosphonic acid?
The IUPAC name of 4-methylpent-3-enylphosphonic acid (CID 11423767) is 4-methylpent-3-enylphosphonic acid.
What is the SMILES notation for 4-methylpent-3-enylphosphonic acid?
The canonical SMILES for 4-methylpent-3-enylphosphonic acid is CC(C)=CCCP(=O)(O)O.
What is the InChIKey of 4-methylpent-3-enylphosphonic acid?
The InChIKey is XZRUDDFTZNELMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O3P/c1-6(2)4-3-5-10(7,8)9/h4H,3,5H2,1-2H3,(H2,7,8,9).
What are the key properties of 4-methylpent-3-enylphosphonic acid?
4-methylpent-3-enylphosphonic acid has a molecular weight of 164.14 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-enylphosphonic acid is sourced from PubChem (CID 11423767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).