[cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid

C7H12O6P2 — CID 173357706

IUPAC[cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid
SMILESO=P(O)(O)C(C1=CCCC=C1)P(=O)(O)O
InChIInChI=1S/C7H12O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h2,4-5,7H,1,3H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyIUYDOTMMTMHAQM-UHFFFAOYSA-N
MW254.11 g/mol
LogP0.94
Rot. Bonds3

About [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid

[cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid (PubChem CID 173357706) has the molecular formula C7H12O6P2 and a molecular weight of 254.11 g/mol. Its IUPAC name is [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid.

Molecular Properties

Compound Name[cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid
PubChem CID173357706
Molecular FormulaC7H12O6P2
Molecular Weight254.11 g/mol
Exact Mass254.01
IUPAC Name[cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid
SMILESO=P(O)(O)C(C1=CCCC=C1)P(=O)(O)O
InChIInChI=1S/C7H12O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h2,4-5,7H,1,3H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyIUYDOTMMTMHAQM-UHFFFAOYSA-N
XLogP0.94
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid?
The IUPAC name of [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid (CID 173357706) is [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid.
What is the SMILES notation for [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid?
The canonical SMILES for [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid is O=P(O)(O)C(C1=CCCC=C1)P(=O)(O)O.
What is the InChIKey of [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid?
The InChIKey is IUYDOTMMTMHAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h2,4-5,7H,1,3H2,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid?
[cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid has a molecular weight of 254.11 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexa-1,5-dien-1-yl(phosphono)methyl]phosphonic acid is sourced from PubChem (CID 173357706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).