4-(2,2-dimethylheptyl)-1,3-dioxol-2-one

C12H20O3 — CID 134475917

IUPAC4-(2,2-dimethylheptyl)-1,3-dioxol-2-one
SMILESCCCCCC(C)(C)Cc1coc(=O)o1
InChIInChI=1S/C12H20O3/c1-4-5-6-7-12(2,3)8-10-9-14-11(13)15-10/h9H,4-8H2,1-3H3
InChIKeyOLTOWIDVKCIHFD-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.38
Rot. Bonds6

About 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one

4-(2,2-dimethylheptyl)-1,3-dioxol-2-one (PubChem CID 134475917) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylheptyl)-1,3-dioxol-2-one
PubChem CID134475917
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(2,2-dimethylheptyl)-1,3-dioxol-2-one
SMILESCCCCCC(C)(C)Cc1coc(=O)o1
InChIInChI=1S/C12H20O3/c1-4-5-6-7-12(2,3)8-10-9-14-11(13)15-10/h9H,4-8H2,1-3H3
InChIKeyOLTOWIDVKCIHFD-UHFFFAOYSA-N
XLogP3.38
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one 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 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one?
The IUPAC name of 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one (CID 134475917) is 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one is CCCCCC(C)(C)Cc1coc(=O)o1.
What is the InChIKey of 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one?
The InChIKey is OLTOWIDVKCIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-7-12(2,3)8-10-9-14-11(13)15-10/h9H,4-8H2,1-3H3.
What are the key properties of 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one?
4-(2,2-dimethylheptyl)-1,3-dioxol-2-one has a molecular weight of 212.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylheptyl)-1,3-dioxol-2-one is sourced from PubChem (CID 134475917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).