2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid

C17H31O3P — CID 91611249

IUPAC2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(C)(C)P(=O)(O)O
InChIInChI=1S/C17H31O3P/c1-14(2)9-7-10-15(3)11-8-12-16(4)13-17(5,6)21(18,19)20/h9,11,13H,7-8,10,12H2,1-6H3,(H2,18,19,20)
InChIKeyOYQOXMHCFPRYPF-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.36
Rot. Bonds8

About 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid

2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid (PubChem CID 91611249) has the molecular formula C17H31O3P and a molecular weight of 314.41 g/mol. Its IUPAC name is 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid.

Molecular Properties

Compound Name2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid
PubChem CID91611249
Molecular FormulaC17H31O3P
Molecular Weight314.41 g/mol
Exact Mass314.20
IUPAC Name2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(C)(C)P(=O)(O)O
InChIInChI=1S/C17H31O3P/c1-14(2)9-7-10-15(3)11-8-12-16(4)13-17(5,6)21(18,19)20/h9,11,13H,7-8,10,12H2,1-6H3,(H2,18,19,20)
InChIKeyOYQOXMHCFPRYPF-UHFFFAOYSA-N
XLogP5.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

SQ-34919
CID 10382597
(2E, 6E)-farnesylbisphosphonate
CID 9871730
Geranyl biphosphonate
CID 10086833
((E)-8,12-Dimethyl-1-phosphono-trideca-7,11-dienyl)-phosphonic acid
CID 10339001
((E)-7,11-Dimethyl-1-phosphono-dodeca-6,10-dienyl)-phosphonic acid
CID 10405846
Digeranyl Bisphosphonate
CID 11606263
[(3E,7E)-1-[hydroxy(methyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 9999696
[(E)-1-(Hydroxy-methyl-phosphinoyl)-6,10-dimethyl-undeca-5,9-dienyl]-phosphonic acid
CID 10020005
((E)-5,9-Dimethyl-1-phosphono-deca-4,8-dienyl)-phosphonic acid
CID 10042032
[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]-hydroxy-oxophosphanium
CID 10087599
[hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid
CID 10249060
[(6E,10E)-1-(Hydroxy-methyl-phosphinoyl)-7,11,15-trimethyl-hexadeca-6,10,14-trienyl]-phosphonic acid
CID 10319958

Frequently Asked Questions

What is the IUPAC name of 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid?
The IUPAC name of 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid (CID 91611249) is 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid.
What is the SMILES notation for 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid?
The canonical SMILES for 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid is CC(C)=CCCC(C)=CCCC(C)=CC(C)(C)P(=O)(O)O.
What is the InChIKey of 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid?
The InChIKey is OYQOXMHCFPRYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O3P/c1-14(2)9-7-10-15(3)11-8-12-16(4)13-17(5,6)21(18,19)20/h9,11,13H,7-8,10,12H2,1-6H3,(H2,18,19,20).
What are the key properties of 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid?
2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid has a molecular weight of 314.41 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,12-tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid is sourced from PubChem (CID 91611249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).