[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid

C17H34O6P2 — CID 25023881

IUPAC[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid
SMILESCCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
InChIKeyPFKBXXKNHWTTCS-PHEQNACWSA-N
MW396.40 g/mol
LogP5.09
Rot. Bonds14

About [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid

[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid (PubChem CID 25023881) has the molecular formula C17H34O6P2 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid.

Molecular Properties

Compound Name[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid
PubChem CID25023881
Molecular FormulaC17H34O6P2
Molecular Weight396.40 g/mol
Exact Mass396.18
IUPAC Name[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid
SMILESCCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
InChIKeyPFKBXXKNHWTTCS-PHEQNACWSA-N
XLogP5.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 55.09
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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Related Compounds

(2E, 6E)-farnesylbisphosphonate
CID 9871730
((E)-7,11-Dimethyl-1-phosphono-dodeca-6,10-dienyl)-phosphonic acid
CID 10405846
Digeranyl Bisphosphonate
CID 11606263
((E)-9,13-Dimethyl-1-phosphono-tetradeca-8,12-dienyl)-phosphonic acid
CID 9977175
[(3E,7E)-1-[hydroxy(methyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 9999696
[(E)-1-(Hydroxy-methyl-phosphinoyl)-8,12-dimethyl-trideca-7,11-dienyl]-phosphonic acid
CID 10090298
[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
[(5E,9E)-1-(Hydroxy-methyl-phosphinoyl)-6,10,14-trimethyl-pentadeca-5,9,13-trienyl]-phosphonic acid
CID 10386617
((E)-10,14-Dimethyl-1-phosphono-pentadeca-9,13-dienyl)-phosphonic acid
CID 10430849
((5E,9E)-6,10,14-Trimethyl-1-phosphono-pentadeca-5,9,13-trienyl)-phosphonic acid
CID 10597563
((8E,12E)-9,13,17-Trimethyl-1-phosphono-octadeca-8,12,16-trienyl)-phosphonic acid
CID 11744476

Frequently Asked Questions

What is the IUPAC name of [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid?
The IUPAC name of [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid (CID 25023881) is [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid.
What is the SMILES notation for [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid?
The canonical SMILES for [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid is CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid?
The InChIKey is PFKBXXKNHWTTCS-PHEQNACWSA-N. The full InChI is InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+.
What are the key properties of [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid?
[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid has a molecular weight of 396.40 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid is sourced from PubChem (CID 25023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).