3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid

C13H20O4 — CID 11402206

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC(=O)O
InChIInChI=1S/C13H20O4/c1-10(2)5-4-6-11(3)7-8-17-13(16)9-12(14)15/h5,7H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+
InChIKeyAOIUJWSZBXTYCU-YRNVUSSQSA-N
MW240.30 g/mol
LogP2.70
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid (PubChem CID 11402206) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid
PubChem CID11402206
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC(=O)O
InChIInChI=1S/C13H20O4/c1-10(2)5-4-6-11(3)7-8-17-13(16)9-12(14)15/h5,7H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+
InChIKeyAOIUJWSZBXTYCU-YRNVUSSQSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid (CID 11402206) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid is CC(C)=CCC/C(C)=C/COC(=O)CC(=O)O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid?
The InChIKey is AOIUJWSZBXTYCU-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2)5-4-6-11(3)7-8-17-13(16)9-12(14)15/h5,7H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid is sourced from PubChem (CID 11402206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).