ethyl 2-ethyl-2-prop-2-enylhexanoate

C13H24O2 — CID 15311378

IUPACethyl 2-ethyl-2-prop-2-enylhexanoate
SMILESC=CCC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-5-9-11-13(7-3,10-6-2)12(14)15-8-4/h6H,2,5,7-11H2,1,3-4H3
InChIKeyAFUKFHDZKMDXAO-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About ethyl 2-ethyl-2-prop-2-enylhexanoate

ethyl 2-ethyl-2-prop-2-enylhexanoate (PubChem CID 15311378) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 2-ethyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-prop-2-enylhexanoate
PubChem CID15311378
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 2-ethyl-2-prop-2-enylhexanoate
SMILESC=CCC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-5-9-11-13(7-3,10-6-2)12(14)15-8-4/h6H,2,5,7-11H2,1,3-4H3
InChIKeyAFUKFHDZKMDXAO-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-prop-2-enylhexanoate?
The IUPAC name of ethyl 2-ethyl-2-prop-2-enylhexanoate (CID 15311378) is ethyl 2-ethyl-2-prop-2-enylhexanoate.
What is the SMILES notation for ethyl 2-ethyl-2-prop-2-enylhexanoate?
The canonical SMILES for ethyl 2-ethyl-2-prop-2-enylhexanoate is C=CCC(CC)(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-2-prop-2-enylhexanoate?
The InChIKey is AFUKFHDZKMDXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-9-11-13(7-3,10-6-2)12(14)15-8-4/h6H,2,5,7-11H2,1,3-4H3.
What are the key properties of ethyl 2-ethyl-2-prop-2-enylhexanoate?
ethyl 2-ethyl-2-prop-2-enylhexanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 15311378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).