1-methoxybuta-2,3-dien-2-ylphosphonic acid

C5H9O4P — CID 4677703

IUPAC1-methoxybuta-2,3-dien-2-ylphosphonic acid
SMILESC=C=C(COC)P(=O)(O)O
InChIInChI=1S/C5H9O4P/c1-3-5(4-9-2)10(6,7)8/h1,4H2,2H3,(H2,6,7,8)
InChIKeyCXXRWVOVHUUBBR-UHFFFAOYSA-N
MW164.10 g/mol
LogP0.48
Rot. Bonds3

About 1-methoxybuta-2,3-dien-2-ylphosphonic acid

1-methoxybuta-2,3-dien-2-ylphosphonic acid (PubChem CID 4677703) has the molecular formula C5H9O4P and a molecular weight of 164.10 g/mol. Its IUPAC name is 1-methoxybuta-2,3-dien-2-ylphosphonic acid.

Molecular Properties

Compound Name1-methoxybuta-2,3-dien-2-ylphosphonic acid
PubChem CID4677703
Molecular FormulaC5H9O4P
Molecular Weight164.10 g/mol
Exact Mass164.02
IUPAC Name1-methoxybuta-2,3-dien-2-ylphosphonic acid
SMILESC=C=C(COC)P(=O)(O)O
InChIInChI=1S/C5H9O4P/c1-3-5(4-9-2)10(6,7)8/h1,4H2,2H3,(H2,6,7,8)
InChIKeyCXXRWVOVHUUBBR-UHFFFAOYSA-N
XLogP0.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybuta-2,3-dien-2-ylphosphonic acid?
The IUPAC name of 1-methoxybuta-2,3-dien-2-ylphosphonic acid (CID 4677703) is 1-methoxybuta-2,3-dien-2-ylphosphonic acid.
What is the SMILES notation for 1-methoxybuta-2,3-dien-2-ylphosphonic acid?
The canonical SMILES for 1-methoxybuta-2,3-dien-2-ylphosphonic acid is C=C=C(COC)P(=O)(O)O.
What is the InChIKey of 1-methoxybuta-2,3-dien-2-ylphosphonic acid?
The InChIKey is CXXRWVOVHUUBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O4P/c1-3-5(4-9-2)10(6,7)8/h1,4H2,2H3,(H2,6,7,8).
What are the key properties of 1-methoxybuta-2,3-dien-2-ylphosphonic acid?
1-methoxybuta-2,3-dien-2-ylphosphonic acid has a molecular weight of 164.10 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybuta-2,3-dien-2-ylphosphonic acid is sourced from PubChem (CID 4677703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).