2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate

C15H28O5 — CID 89324494

IUPAC2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCOCC(C)CC[C@]1(C)OC1C
InChIInChI=1S/C15H28O5/c1-12(5-6-15(4)13(2)20-15)11-18-8-7-17-9-10-19-14(3)16/h12-13H,5-11H2,1-4H3/t12?,13?,15-/m0/s1
InChIKeyOYMFJDVFKVCKDG-PIMMBPRGSA-N
MW288.38 g/mol
LogP2.18
Rot. Bonds11

About 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate

2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate (PubChem CID 89324494) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate
PubChem CID89324494
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCOCC(C)CC[C@]1(C)OC1C
InChIInChI=1S/C15H28O5/c1-12(5-6-15(4)13(2)20-15)11-18-8-7-17-9-10-19-14(3)16/h12-13H,5-11H2,1-4H3/t12?,13?,15-/m0/s1
InChIKeyOYMFJDVFKVCKDG-PIMMBPRGSA-N
XLogP2.18
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate?
The IUPAC name of 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate (CID 89324494) is 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate is CC(=O)OCCOCCOCC(C)CC[C@]1(C)OC1C.
What is the InChIKey of 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate?
The InChIKey is OYMFJDVFKVCKDG-PIMMBPRGSA-N. The full InChI is InChI=1S/C15H28O5/c1-12(5-6-15(4)13(2)20-15)11-18-8-7-17-9-10-19-14(3)16/h12-13H,5-11H2,1-4H3/t12?,13?,15-/m0/s1.
What are the key properties of 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate?
2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate has a molecular weight of 288.38 g/mol, XLogP of 2.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-2,3-dimethyloxiran-2-yl]-2-methylbutoxy]ethoxy]ethyl acetate is sourced from PubChem (CID 89324494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).