oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate

C12H22O3 — CID 14941628

IUPACoxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate
SMILESCC(C)(C)CC(C)(C)C(=O)OCC1CO1
InChIInChI=1S/C12H22O3/c1-11(2,3)8-12(4,5)10(13)15-7-9-6-14-9/h9H,6-8H2,1-5H3
InChIKeyQIWWYWQEZDPSJU-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds4

About oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate

oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate (PubChem CID 14941628) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate
PubChem CID14941628
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameoxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate
SMILESCC(C)(C)CC(C)(C)C(=O)OCC1CO1
InChIInChI=1S/C12H22O3/c1-11(2,3)8-12(4,5)10(13)15-7-9-6-14-9/h9H,6-8H2,1-5H3
InChIKeyQIWWYWQEZDPSJU-UHFFFAOYSA-N
XLogP2.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate?
The IUPAC name of oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate (CID 14941628) is oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate is CC(C)(C)CC(C)(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate?
The InChIKey is QIWWYWQEZDPSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)8-12(4,5)10(13)15-7-9-6-14-9/h9H,6-8H2,1-5H3.
What are the key properties of oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate?
oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 14941628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).