[(E)-4-phosphonobut-2-enyl]phosphonic acid

C4H10O6P2 — CID 19104465

IUPAC[(E)-4-phosphonobut-2-enyl]phosphonic acid
SMILESO=P(O)(O)C/C=C/CP(=O)(O)O
InChIInChI=1S/C4H10O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-2H,3-4H2,(H2,5,6,7)(H2,8,9,10)/b2-1+
InChIKeyVGZLGBBBHNHHSI-OWOJBTEDSA-N
MW216.07 g/mol
LogP-0.10
Rot. Bonds4

About [(E)-4-phosphonobut-2-enyl]phosphonic acid

[(E)-4-phosphonobut-2-enyl]phosphonic acid (PubChem CID 19104465) has the molecular formula C4H10O6P2 and a molecular weight of 216.07 g/mol. Its IUPAC name is [(E)-4-phosphonobut-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-phosphonobut-2-enyl]phosphonic acid
PubChem CID19104465
Molecular FormulaC4H10O6P2
Molecular Weight216.07 g/mol
Exact Mass216.00
IUPAC Name[(E)-4-phosphonobut-2-enyl]phosphonic acid
SMILESO=P(O)(O)C/C=C/CP(=O)(O)O
InChIInChI=1S/C4H10O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-2H,3-4H2,(H2,5,6,7)(H2,8,9,10)/b2-1+
InChIKeyVGZLGBBBHNHHSI-OWOJBTEDSA-N
XLogP-0.10
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 5-0.10
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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Related Compounds

4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-hex-2-enyl]phosphonic acid
CID 101410418
6-phosphonohex-4-enoic acid
CID 173274154
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid
CID 130302903
5,5-dimethoxypent-2-enylphosphonic acid
CID 174637518
3-azidoprop-2-enylphosphonic acid
CID 152671373
(E,2R)-2-amino-5-phosphonopent-3-enoic acid
CID 14061809
acetylene;prop-2-enylphosphonic acid
CID 175361195
4,4-diethoxybut-2-enylphosphonic acid
CID 74063343
3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione
CID 68765486
azane;ethanol;prop-2-enylphosphonic acid
CID 174385438

Frequently Asked Questions

What is the IUPAC name of [(E)-4-phosphonobut-2-enyl]phosphonic acid?
The IUPAC name of [(E)-4-phosphonobut-2-enyl]phosphonic acid (CID 19104465) is [(E)-4-phosphonobut-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-phosphonobut-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-phosphonobut-2-enyl]phosphonic acid is O=P(O)(O)C/C=C/CP(=O)(O)O.
What is the InChIKey of [(E)-4-phosphonobut-2-enyl]phosphonic acid?
The InChIKey is VGZLGBBBHNHHSI-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H10O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-2H,3-4H2,(H2,5,6,7)(H2,8,9,10)/b2-1+.
What are the key properties of [(E)-4-phosphonobut-2-enyl]phosphonic acid?
[(E)-4-phosphonobut-2-enyl]phosphonic acid has a molecular weight of 216.07 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phosphonobut-2-enyl]phosphonic acid is sourced from PubChem (CID 19104465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).