(E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid

C4H7O11P3 — CID 139906485

IUPAC(E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid
SMILESC/C=C(/OP1(=O)OP(=O)(O)OP(=O)(O)O1)C(=O)O
InChIInChI=1S/C4H7O11P3/c1-2-3(4(5)6)12-18(11)14-16(7,8)13-17(9,10)15-18/h2H,1H3,(H,5,6)(H,7,8)(H,9,10)/b3-2+
InChIKeyBUGGLETVWHEUKT-NSCUHMNNSA-N
MW324.01 g/mol
LogP1.36
Rot. Bonds3

About (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid

(E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid (PubChem CID 139906485) has the molecular formula C4H7O11P3 and a molecular weight of 324.01 g/mol. Its IUPAC name is (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid
PubChem CID139906485
Molecular FormulaC4H7O11P3
Molecular Weight324.01 g/mol
Exact Mass323.92
IUPAC Name(E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid
SMILESC/C=C(/OP1(=O)OP(=O)(O)OP(=O)(O)O1)C(=O)O
InChIInChI=1S/C4H7O11P3/c1-2-3(4(5)6)12-18(11)14-16(7,8)13-17(9,10)15-18/h2H,1H3,(H,5,6)(H,7,8)(H,9,10)/b3-2+
InChIKeyBUGGLETVWHEUKT-NSCUHMNNSA-N
XLogP1.36
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-ethenoxybut-2-enoic acid
CID 142329685
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 141080121
(E)-2-phosphonooxybut-2-enoic acid
CID 59863751
2-prop-2-enoxybut-2-enoic acid
CID 74409051
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
4,6,8,10,12-pentahydroxy-2,4,6,8,10,12-hexaoxo-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecan-2-amine
CID 23036017
1-carboxyprop-1-enoxysilylidene(imino)azanium
CID 173350488
2-butoxybut-2-enoic acid
CID 174830765
4-methoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70637206
(Z)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]but-2-enoic acid
CID 132820359
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid?
The IUPAC name of (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid (CID 139906485) is (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid.
What is the SMILES notation for (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid?
The canonical SMILES for (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid is C/C=C(/OP1(=O)OP(=O)(O)OP(=O)(O)O1)C(=O)O.
What is the InChIKey of (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid?
The InChIKey is BUGGLETVWHEUKT-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H7O11P3/c1-2-3(4(5)6)12-18(11)14-16(7,8)13-17(9,10)15-18/h2H,1H3,(H,5,6)(H,7,8)(H,9,10)/b3-2+.
What are the key properties of (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid?
(E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid has a molecular weight of 324.01 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxy]but-2-enoic acid is sourced from PubChem (CID 139906485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).