2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid

C20H38O4 — CID 68953976

IUPAC2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)C1COC(CC(C)C)OC1
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-18(20(21)22)17-14-23-19(24-15-17)13-16(2)3/h16-19H,4-15H2,1-3H3,(H,21,22)
InChIKeyVOMPOPLGLYKGRI-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.25
Rot. Bonds13

About 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid

2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid (PubChem CID 68953976) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid
PubChem CID68953976
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)C1COC(CC(C)C)OC1
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-18(20(21)22)17-14-23-19(24-15-17)13-16(2)3/h16-19H,4-15H2,1-3H3,(H,21,22)
InChIKeyVOMPOPLGLYKGRI-UHFFFAOYSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic 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-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid?
The IUPAC name of 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid (CID 68953976) is 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid.
What is the SMILES notation for 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid?
The canonical SMILES for 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid is CCCCCCCCCCC(C(=O)O)C1COC(CC(C)C)OC1.
What is the InChIKey of 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid?
The InChIKey is VOMPOPLGLYKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-18(20(21)22)17-14-23-19(24-15-17)13-16(2)3/h16-19H,4-15H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid?
2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-1,3-dioxan-5-yl]dodecanoic acid is sourced from PubChem (CID 68953976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).