[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid

C15H30O6P2 — CID 10339001

IUPAC[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H30O6P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(22(16,17)18)23(19,20)21/h9-10,15H,4-8,11-12H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-10+
InChIKeyYCVCYJHGGKYDRH-GXDHUFHOSA-N
MW368.35 g/mol
LogP4.31
Rot. Bonds11

About [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid

[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid (PubChem CID 10339001) has the molecular formula C15H30O6P2 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid
PubChem CID10339001
Molecular FormulaC15H30O6P2
Molecular Weight368.35 g/mol
Exact Mass368.15
IUPAC Name[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H30O6P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(22(16,17)18)23(19,20)21/h9-10,15H,4-8,11-12H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-10+
InChIKeyYCVCYJHGGKYDRH-GXDHUFHOSA-N
XLogP4.31
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.31
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 [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid?
The IUPAC name of [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid (CID 10339001) is [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid.
What is the SMILES notation for [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid?
The canonical SMILES for [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid?
The InChIKey is YCVCYJHGGKYDRH-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H30O6P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(22(16,17)18)23(19,20)21/h9-10,15H,4-8,11-12H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-10+.
What are the key properties of [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid?
[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid has a molecular weight of 368.35 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dienyl]phosphonic acid is sourced from PubChem (CID 10339001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).