[(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid

C14H28O6P2 — CID 10383469

IUPAC[(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)CO
InChIInChI=1S/C14H28O6P2/c1-12(2)7-6-9-13(3)8-4-5-10-14(22(18,19)20)21(16,17)11-15/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,16,17)(H2,18,19,20)/b13-8+
InChIKeyMOUIHKXMHOTURX-MDWZMJQESA-N
MW354.32 g/mol
LogP3.57
Rot. Bonds10

About [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid

[(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid (PubChem CID 10383469) has the molecular formula C14H28O6P2 and a molecular weight of 354.32 g/mol. Its IUPAC name is [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
PubChem CID10383469
Molecular FormulaC14H28O6P2
Molecular Weight354.32 g/mol
Exact Mass354.14
IUPAC Name[(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)CO
InChIInChI=1S/C14H28O6P2/c1-12(2)7-6-9-13(3)8-4-5-10-14(22(18,19)20)21(16,17)11-15/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,16,17)(H2,18,19,20)/b13-8+
InChIKeyMOUIHKXMHOTURX-MDWZMJQESA-N
XLogP3.57
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The IUPAC name of [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid (CID 10383469) is [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid.
What is the SMILES notation for [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The canonical SMILES for [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)CO.
What is the InChIKey of [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The InChIKey is MOUIHKXMHOTURX-MDWZMJQESA-N. The full InChI is InChI=1S/C14H28O6P2/c1-12(2)7-6-9-13(3)8-4-5-10-14(22(18,19)20)21(16,17)11-15/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,16,17)(H2,18,19,20)/b13-8+.
What are the key properties of [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
[(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid has a molecular weight of 354.32 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-1-[hydroxy(hydroxymethyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid is sourced from PubChem (CID 10383469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).