(E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid

C11H14O6 — CID 11831586

IUPAC(E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid
SMILESC/C=C(/C=O)[C@H](CC(=O)O)/C(=C\O)C(=O)OC
InChIInChI=1S/C11H14O6/c1-3-7(5-12)8(4-10(14)15)9(6-13)11(16)17-2/h3,5-6,8,13H,4H2,1-2H3,(H,14,15)/b7-3-,9-6+/t8-/m0/s1
InChIKeyUCPPZNPSXDSCEO-HXJXLTFASA-N
MW242.23 g/mol
LogP0.84
Rot. Bonds6

About (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid

(E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid (PubChem CID 11831586) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid
PubChem CID11831586
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid
SMILESC/C=C(/C=O)[C@H](CC(=O)O)/C(=C\O)C(=O)OC
InChIInChI=1S/C11H14O6/c1-3-7(5-12)8(4-10(14)15)9(6-13)11(16)17-2/h3,5-6,8,13H,4H2,1-2H3,(H,14,15)/b7-3-,9-6+/t8-/m0/s1
InChIKeyUCPPZNPSXDSCEO-HXJXLTFASA-N
XLogP0.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid?
The IUPAC name of (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid (CID 11831586) is (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid.
What is the SMILES notation for (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid?
The canonical SMILES for (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid is C/C=C(/C=O)[C@H](CC(=O)O)/C(=C\O)C(=O)OC.
What is the InChIKey of (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid?
The InChIKey is UCPPZNPSXDSCEO-HXJXLTFASA-N. The full InChI is InChI=1S/C11H14O6/c1-3-7(5-12)8(4-10(14)15)9(6-13)11(16)17-2/h3,5-6,8,13H,4H2,1-2H3,(H,14,15)/b7-3-,9-6+/t8-/m0/s1.
What are the key properties of (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid?
(E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-formyl-3-[(E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]hex-4-enoic acid is sourced from PubChem (CID 11831586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).