[(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid

C15H30O5P2 — CID 10383351

IUPAC[(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C15H30O5P2/c1-13(2)9-8-11-14(3)10-6-5-7-12-15(21(4,16)17)22(18,19)20/h9-10,15H,5-8,11-12H2,1-4H3,(H,16,17)(H2,18,19,20)/b14-10+
InChIKeyTXSAXNBTLJLALN-GXDHUFHOSA-N
MW352.35 g/mol
LogP4.64
Rot. Bonds10

About [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid

[(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid (PubChem CID 10383351) has the molecular formula C15H30O5P2 and a molecular weight of 352.35 g/mol. Its IUPAC name is [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid
PubChem CID10383351
Molecular FormulaC15H30O5P2
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Name[(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C15H30O5P2/c1-13(2)9-8-11-14(3)10-6-5-7-12-15(21(4,16)17)22(18,19)20/h9-10,15H,5-8,11-12H2,1-4H3,(H,16,17)(H2,18,19,20)/b14-10+
InChIKeyTXSAXNBTLJLALN-GXDHUFHOSA-N
XLogP4.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.64
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 [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid?
The IUPAC name of [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid (CID 10383351) is [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid.
What is the SMILES notation for [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid?
The canonical SMILES for [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid?
The InChIKey is TXSAXNBTLJLALN-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H30O5P2/c1-13(2)9-8-11-14(3)10-6-5-7-12-15(21(4,16)17)22(18,19)20/h9-10,15H,5-8,11-12H2,1-4H3,(H,16,17)(H2,18,19,20)/b14-10+.
What are the key properties of [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid?
[(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid has a molecular weight of 352.35 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-1-[hydroxy(methyl)phosphoryl]-7,11-dimethyldodeca-6,10-dienyl]phosphonic acid is sourced from PubChem (CID 10383351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).