ethyl 2,2-dimethyloxane-4-carboxylate

C10H18O3 — CID 3758901

IUPACethyl 2,2-dimethyloxane-4-carboxylate
SMILESCCOC(=O)C1CCOC(C)(C)C1
InChIInChI=1S/C10H18O3/c1-4-12-9(11)8-5-6-13-10(2,3)7-8/h8H,4-7H2,1-3H3
InChIKeyNDUWBCWTOZJADU-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds2

About ethyl 2,2-dimethyloxane-4-carboxylate

ethyl 2,2-dimethyloxane-4-carboxylate (PubChem CID 3758901) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2,2-dimethyloxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyloxane-4-carboxylate
PubChem CID3758901
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 2,2-dimethyloxane-4-carboxylate
SMILESCCOC(=O)C1CCOC(C)(C)C1
InChIInChI=1S/C10H18O3/c1-4-12-9(11)8-5-6-13-10(2,3)7-8/h8H,4-7H2,1-3H3
InChIKeyNDUWBCWTOZJADU-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-dimethyloxane-4-carboxylate 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 ethyl 2,2-dimethyloxane-4-carboxylate?
The IUPAC name of ethyl 2,2-dimethyloxane-4-carboxylate (CID 3758901) is ethyl 2,2-dimethyloxane-4-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyloxane-4-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyloxane-4-carboxylate is CCOC(=O)C1CCOC(C)(C)C1.
What is the InChIKey of ethyl 2,2-dimethyloxane-4-carboxylate?
The InChIKey is NDUWBCWTOZJADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-12-9(11)8-5-6-13-10(2,3)7-8/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyloxane-4-carboxylate?
ethyl 2,2-dimethyloxane-4-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyloxane-4-carboxylate is sourced from PubChem (CID 3758901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).