[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate

C10H18O5 — CID 13356615

IUPAC[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
SMILESCC(=O)OCOCC(C)(C)COC(C)=O
InChIInChI=1S/C10H18O5/c1-8(11)14-6-10(3,4)5-13-7-15-9(2)12/h5-7H2,1-4H3
InChIKeyLLKLEQMXVVKPIL-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.11
Rot. Bonds6

About [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate

[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate (PubChem CID 13356615) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
PubChem CID13356615
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
SMILESCC(=O)OCOCC(C)(C)COC(C)=O
InChIInChI=1S/C10H18O5/c1-8(11)14-6-10(3,4)5-13-7-15-9(2)12/h5-7H2,1-4H3
InChIKeyLLKLEQMXVVKPIL-UHFFFAOYSA-N
XLogP1.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate 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 [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate (CID 13356615) is [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate is CC(=O)OCOCC(C)(C)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate?
The InChIKey is LLKLEQMXVVKPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-8(11)14-6-10(3,4)5-13-7-15-9(2)12/h5-7H2,1-4H3.
What are the key properties of [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate?
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate has a molecular weight of 218.25 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 13356615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).