(3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid

C15H28O6P2 — CID 123234249

IUPAC(3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)C=C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H28O6P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(22(16,17)18)23(19,20)21/h7,9,11,14H,5-6,8,10H2,1-4H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyRSTNOYORXYMVPQ-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.29
Rot. Bonds9

About (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid

(3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid (PubChem CID 123234249) has the molecular formula C15H28O6P2 and a molecular weight of 366.33 g/mol. Its IUPAC name is (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid.

Molecular Properties

Compound Name(3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid
PubChem CID123234249
Molecular FormulaC15H28O6P2
Molecular Weight366.33 g/mol
Exact Mass366.14
IUPAC Name(3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)C=C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H28O6P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(22(16,17)18)23(19,20)21/h7,9,11,14H,5-6,8,10H2,1-4H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyRSTNOYORXYMVPQ-UHFFFAOYSA-N
XLogP4.29
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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
[(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
[(E)-1-(Hydroxy-methyl-phosphinoyl)-7,11-dimethyl-dodeca-6,10-dienyl]-phosphonic acid
CID 10383351
((5E,9E)-6,10,14-Trimethyl-1-phosphono-pentadeca-5,9,13-trienyl)-phosphonic acid
CID 10597563
[(3E,7Z)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-trienyl]phosphonic acid
CID 44452287

Frequently Asked Questions

What is the IUPAC name of (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid?
The IUPAC name of (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid (CID 123234249) is (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid.
What is the SMILES notation for (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid?
The canonical SMILES for (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid is CC(C)=CCCC(C)=CCCC(C)C=C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid?
The InChIKey is RSTNOYORXYMVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(22(16,17)18)23(19,20)21/h7,9,11,14H,5-6,8,10H2,1-4H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid?
(3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid has a molecular weight of 366.33 g/mol, XLogP of 4.29, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,11-trimethyl-1-phosphonododeca-1,6,10-trienyl)phosphonic acid is sourced from PubChem (CID 123234249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).