[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid

C13H26O6P2 — CID 10382597

IUPAC[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H26O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7-8,13H,4-6,9-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/b12-8+
InChIKeyISMDHWZGHKZNRH-XYOKQWHBSA-N
MW340.29 g/mol
LogP3.53
Rot. Bonds9

About [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid

[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid (PubChem CID 10382597) has the molecular formula C13H26O6P2 and a molecular weight of 340.29 g/mol. Its IUPAC name is [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid
PubChem CID10382597
Molecular FormulaC13H26O6P2
Molecular Weight340.29 g/mol
Exact Mass340.12
IUPAC Name[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H26O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7-8,13H,4-6,9-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/b12-8+
InChIKeyISMDHWZGHKZNRH-XYOKQWHBSA-N
XLogP3.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid?
The IUPAC name of [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid (CID 10382597) is [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid.
What is the SMILES notation for [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid?
The canonical SMILES for [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid?
The InChIKey is ISMDHWZGHKZNRH-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H26O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7-8,13H,4-6,9-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/b12-8+.
What are the key properties of [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid?
[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid has a molecular weight of 340.29 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]phosphonic acid is sourced from PubChem (CID 10382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).