2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid

C16H16O16 — CID 87460888

IUPAC2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OC(=O)/C=C/C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H16O16/c17-7(18)3-15(13(27)28,4-8(19)20)31-11(25)1-2-12(26)32-16(14(29)30,5-9(21)22)6-10(23)24/h1-2H,3-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/b2-1+
InChIKeyKEMGCRDKBSJTCR-OWOJBTEDSA-N
MW464.29 g/mol
LogP-1.83
Rot. Bonds14

About 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid

2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 87460888) has the molecular formula C16H16O16 and a molecular weight of 464.29 g/mol. Its IUPAC name is 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID87460888
Molecular FormulaC16H16O16
Molecular Weight464.29 g/mol
Exact Mass464.04
IUPAC Name2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OC(=O)/C=C/C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H16O16/c17-7(18)3-15(13(27)28,4-8(19)20)31-11(25)1-2-12(26)32-16(14(29)30,5-9(21)22)6-10(23)24/h1-2H,3-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/b2-1+
InChIKeyKEMGCRDKBSJTCR-OWOJBTEDSA-N
XLogP-1.83
TPSA276.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid (CID 87460888) is 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OC(=O)/C=C/C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KEMGCRDKBSJTCR-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H16O16/c17-7(18)3-15(13(27)28,4-8(19)20)31-11(25)1-2-12(26)32-16(14(29)30,5-9(21)22)6-10(23)24/h1-2H,3-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/b2-1+.
What are the key properties of 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 464.29 g/mol, XLogP of -1.83, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)but-2-enoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87460888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).