(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid

C9H14O4 — CID 10679113

IUPAC(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
SMILESCCOC(=O)/C(C)=C/CCC(=O)O
InChIInChI=1S/C9H14O4/c1-3-13-9(12)7(2)5-4-6-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyWSVSZMLVGWODEP-FNORWQNLSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds5

About (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid

(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid (PubChem CID 10679113) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
PubChem CID10679113
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
SMILESCCOC(=O)/C(C)=C/CCC(=O)O
InChIInChI=1S/C9H14O4/c1-3-13-9(12)7(2)5-4-6-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyWSVSZMLVGWODEP-FNORWQNLSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid?
The IUPAC name of (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid (CID 10679113) is (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid.
What is the SMILES notation for (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid?
The canonical SMILES for (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid is CCOC(=O)/C(C)=C/CCC(=O)O.
What is the InChIKey of (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid?
The InChIKey is WSVSZMLVGWODEP-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-13-9(12)7(2)5-4-6-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+.
What are the key properties of (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid?
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid is sourced from PubChem (CID 10679113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).