[(3E)-octa-1,3-dien-4-yl]phosphonic acid

C8H15O3P — CID 88784473

IUPAC[(3E)-octa-1,3-dien-4-yl]phosphonic acid
SMILESC=C/C=C(\CCCC)P(=O)(O)O
InChIInChI=1S/C8H15O3P/c1-3-5-7-8(6-4-2)12(9,10)11/h4,6H,2-3,5,7H2,1H3,(H2,9,10,11)/b8-6+
InChIKeyZTVKIYGJMHAVHD-SOFGYWHQSA-N
MW190.18 g/mol
LogP2.42
Rot. Bonds5

About [(3E)-octa-1,3-dien-4-yl]phosphonic acid

[(3E)-octa-1,3-dien-4-yl]phosphonic acid (PubChem CID 88784473) has the molecular formula C8H15O3P and a molecular weight of 190.18 g/mol. Its IUPAC name is [(3E)-octa-1,3-dien-4-yl]phosphonic acid.

Molecular Properties

Compound Name[(3E)-octa-1,3-dien-4-yl]phosphonic acid
PubChem CID88784473
Molecular FormulaC8H15O3P
Molecular Weight190.18 g/mol
Exact Mass190.08
IUPAC Name[(3E)-octa-1,3-dien-4-yl]phosphonic acid
SMILESC=C/C=C(\CCCC)P(=O)(O)O
InChIInChI=1S/C8H15O3P/c1-3-5-7-8(6-4-2)12(9,10)11/h4,6H,2-3,5,7H2,1H3,(H2,9,10,11)/b8-6+
InChIKeyZTVKIYGJMHAVHD-SOFGYWHQSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 52.42
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 [(3E)-octa-1,3-dien-4-yl]phosphonic acid?
The IUPAC name of [(3E)-octa-1,3-dien-4-yl]phosphonic acid (CID 88784473) is [(3E)-octa-1,3-dien-4-yl]phosphonic acid.
What is the SMILES notation for [(3E)-octa-1,3-dien-4-yl]phosphonic acid?
The canonical SMILES for [(3E)-octa-1,3-dien-4-yl]phosphonic acid is C=C/C=C(\CCCC)P(=O)(O)O.
What is the InChIKey of [(3E)-octa-1,3-dien-4-yl]phosphonic acid?
The InChIKey is ZTVKIYGJMHAVHD-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H15O3P/c1-3-5-7-8(6-4-2)12(9,10)11/h4,6H,2-3,5,7H2,1H3,(H2,9,10,11)/b8-6+.
What are the key properties of [(3E)-octa-1,3-dien-4-yl]phosphonic acid?
[(3E)-octa-1,3-dien-4-yl]phosphonic acid has a molecular weight of 190.18 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-octa-1,3-dien-4-yl]phosphonic acid is sourced from PubChem (CID 88784473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).