ethyl 2-ethenyl-2-ethylhexanoate

C12H22O2 — CID 12647087

IUPACethyl 2-ethenyl-2-ethylhexanoate
SMILESC=CC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-5-9-10-12(6-2,7-3)11(13)14-8-4/h6H,2,5,7-10H2,1,3-4H3
InChIKeyMTOVGRDXMRUIRG-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-ethenyl-2-ethylhexanoate

ethyl 2-ethenyl-2-ethylhexanoate (PubChem CID 12647087) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-ethenyl-2-ethylhexanoate.

Molecular Properties

Compound Nameethyl 2-ethenyl-2-ethylhexanoate
PubChem CID12647087
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-ethenyl-2-ethylhexanoate
SMILESC=CC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-5-9-10-12(6-2,7-3)11(13)14-8-4/h6H,2,5,7-10H2,1,3-4H3
InChIKeyMTOVGRDXMRUIRG-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 20501801
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
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CID 146451111
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CID 175402901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-2-ethylhexanoate?
The IUPAC name of ethyl 2-ethenyl-2-ethylhexanoate (CID 12647087) is ethyl 2-ethenyl-2-ethylhexanoate.
What is the SMILES notation for ethyl 2-ethenyl-2-ethylhexanoate?
The canonical SMILES for ethyl 2-ethenyl-2-ethylhexanoate is C=CC(CC)(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenyl-2-ethylhexanoate?
The InChIKey is MTOVGRDXMRUIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-9-10-12(6-2,7-3)11(13)14-8-4/h6H,2,5,7-10H2,1,3-4H3.
What are the key properties of ethyl 2-ethenyl-2-ethylhexanoate?
ethyl 2-ethenyl-2-ethylhexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-2-ethylhexanoate is sourced from PubChem (CID 12647087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).