(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid

C14H16O6 — CID 146683307

IUPAC(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid
SMILESC[C@H]1C=C(CCC(=O)O)C(=O)O[C@H]1/C=C/C=C/C(=O)O
InChIInChI=1S/C14H16O6/c1-9-8-10(6-7-13(17)18)14(19)20-11(9)4-2-3-5-12(15)16/h2-5,8-9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/b4-2+,5-3+/t9-,11-/m0/s1
InChIKeyKVPQGNJRYLOXMG-RUVHQKKISA-N
MW280.28 g/mol
LogP1.54
Rot. Bonds6

About (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid (PubChem CID 146683307) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid
PubChem CID146683307
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid
SMILESC[C@H]1C=C(CCC(=O)O)C(=O)O[C@H]1/C=C/C=C/C(=O)O
InChIInChI=1S/C14H16O6/c1-9-8-10(6-7-13(17)18)14(19)20-11(9)4-2-3-5-12(15)16/h2-5,8-9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/b4-2+,5-3+/t9-,11-/m0/s1
InChIKeyKVPQGNJRYLOXMG-RUVHQKKISA-N
XLogP1.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid (CID 146683307) is (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid is C[C@H]1C=C(CCC(=O)O)C(=O)O[C@H]1/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid?
The InChIKey is KVPQGNJRYLOXMG-RUVHQKKISA-N. The full InChI is InChI=1S/C14H16O6/c1-9-8-10(6-7-13(17)18)14(19)20-11(9)4-2-3-5-12(15)16/h2-5,8-9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/b4-2+,5-3+/t9-,11-/m0/s1.
What are the key properties of (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 146683307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).