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

C14H28O5P2 — CID 10020005

IUPAC[(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C14H28O5P2/c1-12(2)8-7-10-13(3)9-5-6-11-14(20(4,15)16)21(17,18)19/h8-9,14H,5-7,10-11H2,1-4H3,(H,15,16)(H2,17,18,19)/b13-9+
InChIKeyPNXHNOHUDILHSH-UKTHLTGXSA-N
MW338.32 g/mol
LogP4.25
Rot. Bonds9

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

[(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid (PubChem CID 10020005) has the molecular formula C14H28O5P2 and a molecular weight of 338.32 g/mol. Its IUPAC name is [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
PubChem CID10020005
Molecular FormulaC14H28O5P2
Molecular Weight338.32 g/mol
Exact Mass338.14
IUPAC Name[(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C14H28O5P2/c1-12(2)8-7-10-13(3)9-5-6-11-14(20(4,15)16)21(17,18)19/h8-9,14H,5-7,10-11H2,1-4H3,(H,15,16)(H2,17,18,19)/b13-9+
InChIKeyPNXHNOHUDILHSH-UKTHLTGXSA-N
XLogP4.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.25
H-Bond Donors ≤ 53
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)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The IUPAC name of [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid (CID 10020005) is [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid.
What is the SMILES notation for [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The canonical SMILES for [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The InChIKey is PNXHNOHUDILHSH-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H28O5P2/c1-12(2)8-7-10-13(3)9-5-6-11-14(20(4,15)16)21(17,18)19/h8-9,14H,5-7,10-11H2,1-4H3,(H,15,16)(H2,17,18,19)/b13-9+.
What are the key properties of [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
[(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid has a molecular weight of 338.32 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-1-[hydroxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid is sourced from PubChem (CID 10020005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).