oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate

C12H22O3 — CID 59408322

IUPACoxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
SMILESCCC(C)CC(CC)C(=O)OCC1CO1
InChIInChI=1S/C12H22O3/c1-4-9(3)6-10(5-2)12(13)15-8-11-7-14-11/h9-11H,4-8H2,1-3H3
InChIKeyPEEFVSFSXDHQKN-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds7

About oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate

oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate (PubChem CID 59408322) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
PubChem CID59408322
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameoxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
SMILESCCC(C)CC(CC)C(=O)OCC1CO1
InChIInChI=1S/C12H22O3/c1-4-9(3)6-10(5-2)12(13)15-8-11-7-14-11/h9-11H,4-8H2,1-3H3
InChIKeyPEEFVSFSXDHQKN-UHFFFAOYSA-N
XLogP2.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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-ethyl-4-methylhexanoate?
The IUPAC name of oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate (CID 59408322) is oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate is CCC(C)CC(CC)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate?
The InChIKey is PEEFVSFSXDHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-9(3)6-10(5-2)12(13)15-8-11-7-14-11/h9-11H,4-8H2,1-3H3.
What are the key properties of oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate?
oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate is sourced from PubChem (CID 59408322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).