2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid

C13H22O5 — CID 91085869

IUPAC2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid
SMILESCCCCC(C(=O)O)C1CC(C=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-4-5-6-10(12(15)16)11-7-9(8-14)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyGFRMDGLHYVRWEZ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds6

About 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid

2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid (PubChem CID 91085869) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid.

Molecular Properties

Compound Name2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid
PubChem CID91085869
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid
SMILESCCCCC(C(=O)O)C1CC(C=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-4-5-6-10(12(15)16)11-7-9(8-14)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyGFRMDGLHYVRWEZ-UHFFFAOYSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic 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-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid?
The IUPAC name of 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid (CID 91085869) is 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid.
What is the SMILES notation for 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid?
The canonical SMILES for 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid is CCCCC(C(=O)O)C1CC(C=O)OC(C)(C)O1.
What is the InChIKey of 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid?
The InChIKey is GFRMDGLHYVRWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-5-6-10(12(15)16)11-7-9(8-14)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid?
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid is sourced from PubChem (CID 91085869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).