[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid

C6H15O9P3 — CID 130302903

IUPAC[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid
SMILESCC(C/C=C/CP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15O9P3/c1-6(17(10,11)12,18(13,14)15)4-2-3-5-16(7,8)9/h2-3H,4-5H2,1H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)/b3-2+
InChIKeyPLYHNBNUMFEUSP-NSCUHMNNSA-N
MW324.10 g/mol
LogP0.18
Rot. Bonds6

About [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid

[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid (PubChem CID 130302903) has the molecular formula C6H15O9P3 and a molecular weight of 324.10 g/mol. Its IUPAC name is [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid
PubChem CID130302903
Molecular FormulaC6H15O9P3
Molecular Weight324.10 g/mol
Exact Mass323.99
IUPAC Name[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid
SMILESCC(C/C=C/CP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15O9P3/c1-6(17(10,11)12,18(13,14)15)4-2-3-5-16(7,8)9/h2-3H,4-5H2,1H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)/b3-2+
InChIKeyPLYHNBNUMFEUSP-NSCUHMNNSA-N
XLogP0.18
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
[(E)-hex-2-enyl]phosphonic acid
CID 101410418
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
5,5-dimethoxypent-2-enylphosphonic acid
CID 174637518
6-phosphonohex-4-enoic acid
CID 173274154
2-phosphonononan-2-ylphosphonic acid
CID 141214497
azane;ethanol;prop-2-enylphosphonic acid
CID 174385438
4,4-diethoxybut-2-enylphosphonic acid
CID 74063343
3-azidoprop-2-enylphosphonic acid
CID 152671373
9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid
CID 139596567
4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid
CID 173421846

Frequently Asked Questions

What is the IUPAC name of [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid?
The IUPAC name of [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid (CID 130302903) is [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid.
What is the SMILES notation for [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid?
The canonical SMILES for [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid is CC(C/C=C/CP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid?
The InChIKey is PLYHNBNUMFEUSP-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H15O9P3/c1-6(17(10,11)12,18(13,14)15)4-2-3-5-16(7,8)9/h2-3H,4-5H2,1H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)/b3-2+.
What are the key properties of [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid?
[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid has a molecular weight of 324.10 g/mol, XLogP of 0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid is sourced from PubChem (CID 130302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).