4-hydroxyhepta-1,6-dien-3-ylphosphonic acid

C7H13O4P — CID 19014017

IUPAC4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
SMILESC=CCC(O)C(C=C)P(=O)(O)O
InChIInChI=1S/C7H13O4P/c1-3-5-6(8)7(4-2)12(9,10)11/h3-4,6-8H,1-2,5H2,(H2,9,10,11)
InChIKeyDAFDOLUAGHNCTI-UHFFFAOYSA-N
MW192.15 g/mol
LogP0.66
Rot. Bonds5

About 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid

4-hydroxyhepta-1,6-dien-3-ylphosphonic acid (PubChem CID 19014017) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid.

Molecular Properties

Compound Name4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
PubChem CID19014017
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
SMILESC=CCC(O)C(C=C)P(=O)(O)O
InChIInChI=1S/C7H13O4P/c1-3-5-6(8)7(4-2)12(9,10)11/h3-4,6-8H,1-2,5H2,(H2,9,10,11)
InChIKeyDAFDOLUAGHNCTI-UHFFFAOYSA-N
XLogP0.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-hydroxyhepta-1,6-dien-3-ylphosphonic acid?
The IUPAC name of 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid (CID 19014017) is 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid.
What is the SMILES notation for 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid?
The canonical SMILES for 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid is C=CCC(O)C(C=C)P(=O)(O)O.
What is the InChIKey of 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid?
The InChIKey is DAFDOLUAGHNCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-3-5-6(8)7(4-2)12(9,10)11/h3-4,6-8H,1-2,5H2,(H2,9,10,11).
What are the key properties of 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid?
4-hydroxyhepta-1,6-dien-3-ylphosphonic acid has a molecular weight of 192.15 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyhepta-1,6-dien-3-ylphosphonic acid is sourced from PubChem (CID 19014017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).