1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid

C20H22O26P2 — CID 57228678

IUPAC1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(C(=O)O)C(OC(=O)C=CC(=O)OC(C(=O)O)(C(C(=O)O)C(CC(=O)O)C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C20H22O26P2/c21-7(22)3-5(13(27)28)11(15(31)32)19(17(35)36,47(39,40)41)45-9(25)1-2-10(26)46-20(18(37)38,48(42,43)44)12(16(33)34)6(14(29)30)4-8(23)24/h1-2,5-6,11-12H,3-4H2,(H,21,22)(H,23,24)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,39,40,41)(H2,42,43,44)
InChIKeyPPKUGSXNEFYRMQ-UHFFFAOYSA-N
MW740.32 g/mol
LogP-3.70
Rot. Bonds20

About 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid

1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid (PubChem CID 57228678) has the molecular formula C20H22O26P2 and a molecular weight of 740.32 g/mol. Its IUPAC name is 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid
PubChem CID57228678
Molecular FormulaC20H22O26P2
Molecular Weight740.32 g/mol
Exact Mass739.99
IUPAC Name1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(C(=O)O)C(OC(=O)C=CC(=O)OC(C(=O)O)(C(C(=O)O)C(CC(=O)O)C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C20H22O26P2/c21-7(22)3-5(13(27)28)11(15(31)32)19(17(35)36,47(39,40)41)45-9(25)1-2-10(26)46-20(18(37)38,48(42,43)44)12(16(33)34)6(14(29)30)4-8(23)24/h1-2,5-6,11-12H,3-4H2,(H,21,22)(H,23,24)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,39,40,41)(H2,42,43,44)
InChIKeyPPKUGSXNEFYRMQ-UHFFFAOYSA-N
XLogP-3.70
TPSA466.06 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.32
LogP ≤ 5-3.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid (CID 57228678) is 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid is O=C(O)CC(C(=O)O)C(C(=O)O)C(OC(=O)C=CC(=O)OC(C(=O)O)(C(C(=O)O)C(CC(=O)O)C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid?
The InChIKey is PPKUGSXNEFYRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O26P2/c21-7(22)3-5(13(27)28)11(15(31)32)19(17(35)36,47(39,40)41)45-9(25)1-2-10(26)46-20(18(37)38,48(42,43)44)12(16(33)34)6(14(29)30)4-8(23)24/h1-2,5-6,11-12H,3-4H2,(H,21,22)(H,23,24)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,39,40,41)(H2,42,43,44).
What are the key properties of 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid?
1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid has a molecular weight of 740.32 g/mol, XLogP of -3.70, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 57228678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).