2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid

C20H34O4 — CID 73074379

IUPAC2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid
SMILESCCC=CC(CC)CC=CC1(CC)CC(CC)C(CC(=O)O)OO1
InChIInChI=1S/C20H34O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9-11,13,16-18H,5-8,12,14-15H2,1-4H3,(H,21,22)
InChIKeyAPFBSUUYUMZERZ-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.30
Rot. Bonds10

About 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid

2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid (PubChem CID 73074379) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid
PubChem CID73074379
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid
SMILESCCC=CC(CC)CC=CC1(CC)CC(CC)C(CC(=O)O)OO1
InChIInChI=1S/C20H34O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9-11,13,16-18H,5-8,12,14-15H2,1-4H3,(H,21,22)
InChIKeyAPFBSUUYUMZERZ-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid?
The IUPAC name of 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid (CID 73074379) is 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid is CCC=CC(CC)CC=CC1(CC)CC(CC)C(CC(=O)O)OO1.
What is the InChIKey of 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid?
The InChIKey is APFBSUUYUMZERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9-11,13,16-18H,5-8,12,14-15H2,1-4H3,(H,21,22).
What are the key properties of 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid?
2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid has a molecular weight of 338.49 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diethyl-6-(4-ethylocta-1,5-dienyl)dioxan-3-yl]acetic acid is sourced from PubChem (CID 73074379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).