ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate

C11H20O3 — CID 14334421

IUPACethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1OCCCC[C@H]1C
InChIInChI=1S/C11H20O3/c1-3-13-11(12)8-10-9(2)6-4-5-7-14-10/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyQXGIRKUAROTQQJ-NXEZZACHSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds3

About ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate

ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate (PubChem CID 14334421) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate
PubChem CID14334421
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1OCCCC[C@H]1C
InChIInChI=1S/C11H20O3/c1-3-13-11(12)8-10-9(2)6-4-5-7-14-10/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyQXGIRKUAROTQQJ-NXEZZACHSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]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 ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate (CID 14334421) is ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate is CCOC(=O)C[C@H]1OCCCC[C@H]1C.
What is the InChIKey of ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate?
The InChIKey is QXGIRKUAROTQQJ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-13-11(12)8-10-9(2)6-4-5-7-14-10/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate?
ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate is sourced from PubChem (CID 14334421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).