[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid

C14H28O6P2 — CID 10405846

IUPAC[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H28O6P2/c1-12(2)8-7-10-13(3)9-5-4-6-11-14(21(15,16)17)22(18,19)20/h8-9,14H,4-7,10-11H2,1-3H3,(H2,15,16,17)(H2,18,19,20)/b13-9+
InChIKeyJCYZSGYSCXRCHX-UKTHLTGXSA-N
MW354.32 g/mol
LogP3.92
Rot. Bonds10

About [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid

[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid (PubChem CID 10405846) has the molecular formula C14H28O6P2 and a molecular weight of 354.32 g/mol. Its IUPAC name is [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid
PubChem CID10405846
Molecular FormulaC14H28O6P2
Molecular Weight354.32 g/mol
Exact Mass354.14
IUPAC Name[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H28O6P2/c1-12(2)8-7-10-13(3)9-5-4-6-11-14(21(15,16)17)22(18,19)20/h8-9,14H,4-7,10-11H2,1-3H3,(H2,15,16,17)(H2,18,19,20)/b13-9+
InChIKeyJCYZSGYSCXRCHX-UKTHLTGXSA-N
XLogP3.92
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.92
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 [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid?
The IUPAC name of [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid (CID 10405846) is [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid.
What is the SMILES notation for [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid?
The canonical SMILES for [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid?
The InChIKey is JCYZSGYSCXRCHX-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H28O6P2/c1-12(2)8-7-10-13(3)9-5-4-6-11-14(21(15,16)17)22(18,19)20/h8-9,14H,4-7,10-11H2,1-3H3,(H2,15,16,17)(H2,18,19,20)/b13-9+.
What are the key properties of [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid?
[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid has a molecular weight of 354.32 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dienyl]phosphonic acid is sourced from PubChem (CID 10405846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).