4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid

C11H16O7 — CID 173129350

IUPAC4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid
SMILESCCOC(=O)C(C(=O)CC(=O)O)=C(COC)OC
InChIInChI=1S/C11H16O7/c1-4-18-11(15)10(7(12)5-9(13)14)8(17-3)6-16-2/h4-6H2,1-3H3,(H,13,14)
InChIKeyYCTPOUBBRQMMPL-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.14
Rot. Bonds8

About 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid

4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid (PubChem CID 173129350) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid
PubChem CID173129350
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid
SMILESCCOC(=O)C(C(=O)CC(=O)O)=C(COC)OC
InChIInChI=1S/C11H16O7/c1-4-18-11(15)10(7(12)5-9(13)14)8(17-3)6-16-2/h4-6H2,1-3H3,(H,13,14)
InChIKeyYCTPOUBBRQMMPL-UHFFFAOYSA-N
XLogP0.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid?
The IUPAC name of 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid (CID 173129350) is 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid?
The canonical SMILES for 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid is CCOC(=O)C(C(=O)CC(=O)O)=C(COC)OC.
What is the InChIKey of 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid?
The InChIKey is YCTPOUBBRQMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-4-18-11(15)10(7(12)5-9(13)14)8(17-3)6-16-2/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid?
4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid has a molecular weight of 260.24 g/mol, XLogP of 0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid is sourced from PubChem (CID 173129350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).