1,6-diphosphonohex-2-enylphosphonic acid

C6H15O9P3 — CID 140959845

IUPAC1,6-diphosphonohex-2-enylphosphonic acid
SMILESO=P(O)(O)CCCC=CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15O9P3/c7-16(8,9)5-3-1-2-4-6(17(10,11)12)18(13,14)15/h2,4,6H,1,3,5H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyCPLONXBZRCARRQ-UHFFFAOYSA-N
MW324.10 g/mol
LogP0.18
Rot. Bonds7

About 1,6-diphosphonohex-2-enylphosphonic acid

1,6-diphosphonohex-2-enylphosphonic acid (PubChem CID 140959845) has the molecular formula C6H15O9P3 and a molecular weight of 324.10 g/mol. Its IUPAC name is 1,6-diphosphonohex-2-enylphosphonic acid.

Molecular Properties

Compound Name1,6-diphosphonohex-2-enylphosphonic acid
PubChem CID140959845
Molecular FormulaC6H15O9P3
Molecular Weight324.10 g/mol
Exact Mass323.99
IUPAC Name1,6-diphosphonohex-2-enylphosphonic acid
SMILESO=P(O)(O)CCCC=CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15O9P3/c7-16(8,9)5-3-1-2-4-6(17(10,11)12)18(13,14)15/h2,4,6H,1,3,5H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyCPLONXBZRCARRQ-UHFFFAOYSA-N
XLogP0.18
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.10
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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

(E,2R)-2-amino-7-phosphonohept-3-enoic acid
CID 88508783
5-phosphonopentylphosphonic acid
CID 2773804
20-methoxyicosa-5,8,11,14-tetraenylphosphonic acid
CID 90787861
12-phosphonododecylazanium chloride
CID 121235701
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol
CID 175557375
[(1S)-1-hydroxyhex-2-enyl]phosphonic acid
CID 173184084
(1-amino-4-phosphonobutyl)phosphonic acid
CID 11075308
12-phosphorosododecylphosphonic acid
CID 174611370
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
butylphosphonic acid;neodymium
CID 134499527
[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid
CID 130302916

Frequently Asked Questions

What is the IUPAC name of 1,6-diphosphonohex-2-enylphosphonic acid?
The IUPAC name of 1,6-diphosphonohex-2-enylphosphonic acid (CID 140959845) is 1,6-diphosphonohex-2-enylphosphonic acid.
What is the SMILES notation for 1,6-diphosphonohex-2-enylphosphonic acid?
The canonical SMILES for 1,6-diphosphonohex-2-enylphosphonic acid is O=P(O)(O)CCCC=CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1,6-diphosphonohex-2-enylphosphonic acid?
The InChIKey is CPLONXBZRCARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O9P3/c7-16(8,9)5-3-1-2-4-6(17(10,11)12)18(13,14)15/h2,4,6H,1,3,5H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of 1,6-diphosphonohex-2-enylphosphonic acid?
1,6-diphosphonohex-2-enylphosphonic acid has a molecular weight of 324.10 g/mol, XLogP of 0.18, 7 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diphosphonohex-2-enylphosphonic acid is sourced from PubChem (CID 140959845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).