2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid

C21H38O4 — CID 14658761

IUPAC2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid
SMILESCCCCC(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1
InChIInChI=1S/C21H38O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h15-17,19H,6-14H2,1-5H3,(H,22,23)
InChIKeyPGURXSLSPSOJSS-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.91
Rot. Bonds12

About 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid

2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid (PubChem CID 14658761) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid
PubChem CID14658761
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid
SMILESCCCCC(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1
InChIInChI=1S/C21H38O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h15-17,19H,6-14H2,1-5H3,(H,22,23)
InChIKeyPGURXSLSPSOJSS-UHFFFAOYSA-N
XLogP5.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.91
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-ethyl-2-methyloctyl)-3H-1,2-dioxin-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-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid?
The IUPAC name of 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid (CID 14658761) is 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid.
What is the SMILES notation for 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid?
The canonical SMILES for 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid is CCCCC(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1.
What is the InChIKey of 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid?
The InChIKey is PGURXSLSPSOJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h15-17,19H,6-14H2,1-5H3,(H,22,23).
What are the key properties of 2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid?
2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid has a molecular weight of 354.53 g/mol, XLogP of 5.91, 12 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-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid is sourced from PubChem (CID 14658761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).