8-ethoxy-2-methylidene-8-oxooctanoic acid

C11H18O4 — CID 170990539

IUPAC8-ethoxy-2-methylidene-8-oxooctanoic acid
SMILESC=C(CCCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-15-10(12)8-6-4-5-7-9(2)11(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyMNHXIBYXPCAIOQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.14
Rot. Bonds8

About 8-ethoxy-2-methylidene-8-oxooctanoic acid

8-ethoxy-2-methylidene-8-oxooctanoic acid (PubChem CID 170990539) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 8-ethoxy-2-methylidene-8-oxooctanoic acid.

Molecular Properties

Compound Name8-ethoxy-2-methylidene-8-oxooctanoic acid
PubChem CID170990539
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name8-ethoxy-2-methylidene-8-oxooctanoic acid
SMILESC=C(CCCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-15-10(12)8-6-4-5-7-9(2)11(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyMNHXIBYXPCAIOQ-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2-methylidene-8-oxooctanoic acid?
The IUPAC name of 8-ethoxy-2-methylidene-8-oxooctanoic acid (CID 170990539) is 8-ethoxy-2-methylidene-8-oxooctanoic acid.
What is the SMILES notation for 8-ethoxy-2-methylidene-8-oxooctanoic acid?
The canonical SMILES for 8-ethoxy-2-methylidene-8-oxooctanoic acid is C=C(CCCCCC(=O)OCC)C(=O)O.
What is the InChIKey of 8-ethoxy-2-methylidene-8-oxooctanoic acid?
The InChIKey is MNHXIBYXPCAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-15-10(12)8-6-4-5-7-9(2)11(13)14/h2-8H2,1H3,(H,13,14).
What are the key properties of 8-ethoxy-2-methylidene-8-oxooctanoic acid?
8-ethoxy-2-methylidene-8-oxooctanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2-methylidene-8-oxooctanoic acid is sourced from PubChem (CID 170990539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).