(1-phosphonocyclohex-3-en-1-yl)phosphonic acid

C6H12O6P2 — CID 15067938

IUPAC(1-phosphonocyclohex-3-en-1-yl)phosphonic acid
SMILESO=P(O)(O)C1(P(=O)(O)O)CC=CCC1
InChIInChI=1S/C6H12O6P2/c7-13(8,9)6(14(10,11)12)4-2-1-3-5-6/h1-2H,3-5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyXLGUQDWWZFEUQD-UHFFFAOYSA-N
MW242.10 g/mol
LogP0.78
Rot. Bonds2

About (1-phosphonocyclohex-3-en-1-yl)phosphonic acid

(1-phosphonocyclohex-3-en-1-yl)phosphonic acid (PubChem CID 15067938) has the molecular formula C6H12O6P2 and a molecular weight of 242.10 g/mol. Its IUPAC name is (1-phosphonocyclohex-3-en-1-yl)phosphonic acid.

Molecular Properties

Compound Name(1-phosphonocyclohex-3-en-1-yl)phosphonic acid
PubChem CID15067938
Molecular FormulaC6H12O6P2
Molecular Weight242.10 g/mol
Exact Mass242.01
IUPAC Name(1-phosphonocyclohex-3-en-1-yl)phosphonic acid
SMILESO=P(O)(O)C1(P(=O)(O)O)CC=CCC1
InChIInChI=1S/C6H12O6P2/c7-13(8,9)6(14(10,11)12)4-2-1-3-5-6/h1-2H,3-5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyXLGUQDWWZFEUQD-UHFFFAOYSA-N
XLogP0.78
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of (1-phosphonocyclohex-3-en-1-yl)phosphonic acid?
The IUPAC name of (1-phosphonocyclohex-3-en-1-yl)phosphonic acid (CID 15067938) is (1-phosphonocyclohex-3-en-1-yl)phosphonic acid.
What is the SMILES notation for (1-phosphonocyclohex-3-en-1-yl)phosphonic acid?
The canonical SMILES for (1-phosphonocyclohex-3-en-1-yl)phosphonic acid is O=P(O)(O)C1(P(=O)(O)O)CC=CCC1.
What is the InChIKey of (1-phosphonocyclohex-3-en-1-yl)phosphonic acid?
The InChIKey is XLGUQDWWZFEUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6P2/c7-13(8,9)6(14(10,11)12)4-2-1-3-5-6/h1-2H,3-5H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (1-phosphonocyclohex-3-en-1-yl)phosphonic acid?
(1-phosphonocyclohex-3-en-1-yl)phosphonic acid has a molecular weight of 242.10 g/mol, XLogP of 0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphonocyclohex-3-en-1-yl)phosphonic acid is sourced from PubChem (CID 15067938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).