ethyl 5-ethoxy-2,5-dimethylhexanoate

C12H24O3 — CID 134916705

IUPACethyl 5-ethoxy-2,5-dimethylhexanoate
SMILESCCOC(=O)C(C)CCC(C)(C)OCC
InChIInChI=1S/C12H24O3/c1-6-14-11(13)10(3)8-9-12(4,5)15-7-2/h10H,6-9H2,1-5H3
InChIKeyFEFVRPJAXGNGAX-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds7

About ethyl 5-ethoxy-2,5-dimethylhexanoate

ethyl 5-ethoxy-2,5-dimethylhexanoate (PubChem CID 134916705) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 5-ethoxy-2,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2,5-dimethylhexanoate
PubChem CID134916705
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl 5-ethoxy-2,5-dimethylhexanoate
SMILESCCOC(=O)C(C)CCC(C)(C)OCC
InChIInChI=1S/C12H24O3/c1-6-14-11(13)10(3)8-9-12(4,5)15-7-2/h10H,6-9H2,1-5H3
InChIKeyFEFVRPJAXGNGAX-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2,5-dimethylhexanoate?
The IUPAC name of ethyl 5-ethoxy-2,5-dimethylhexanoate (CID 134916705) is ethyl 5-ethoxy-2,5-dimethylhexanoate.
What is the SMILES notation for ethyl 5-ethoxy-2,5-dimethylhexanoate?
The canonical SMILES for ethyl 5-ethoxy-2,5-dimethylhexanoate is CCOC(=O)C(C)CCC(C)(C)OCC.
What is the InChIKey of ethyl 5-ethoxy-2,5-dimethylhexanoate?
The InChIKey is FEFVRPJAXGNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-14-11(13)10(3)8-9-12(4,5)15-7-2/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 5-ethoxy-2,5-dimethylhexanoate?
ethyl 5-ethoxy-2,5-dimethylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2,5-dimethylhexanoate is sourced from PubChem (CID 134916705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).