2,2-dimethylpropyl 2-propoxyacetate

C10H20O3 — CID 89296097

IUPAC2,2-dimethylpropyl 2-propoxyacetate
SMILESCCCOCC(=O)OCC(C)(C)C
InChIInChI=1S/C10H20O3/c1-5-6-12-7-9(11)13-8-10(2,3)4/h5-8H2,1-4H3
InChIKeyZNIRNVONHALDCK-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.00
Rot. Bonds5

About 2,2-dimethylpropyl 2-propoxyacetate

2,2-dimethylpropyl 2-propoxyacetate (PubChem CID 89296097) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-propoxyacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-propoxyacetate
PubChem CID89296097
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2,2-dimethylpropyl 2-propoxyacetate
SMILESCCCOCC(=O)OCC(C)(C)C
InChIInChI=1S/C10H20O3/c1-5-6-12-7-9(11)13-8-10(2,3)4/h5-8H2,1-4H3
InChIKeyZNIRNVONHALDCK-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-propoxyacetate?
The IUPAC name of 2,2-dimethylpropyl 2-propoxyacetate (CID 89296097) is 2,2-dimethylpropyl 2-propoxyacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-propoxyacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-propoxyacetate is CCCOCC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-propoxyacetate?
The InChIKey is ZNIRNVONHALDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-6-12-7-9(11)13-8-10(2,3)4/h5-8H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 2-propoxyacetate?
2,2-dimethylpropyl 2-propoxyacetate has a molecular weight of 188.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-propoxyacetate is sourced from PubChem (CID 89296097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).