ethyl 2-prop-2-enylhexanoate

C11H20O2 — CID 24978297

IUPACethyl 2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyZSLQEENRJVWONI-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About ethyl 2-prop-2-enylhexanoate

ethyl 2-prop-2-enylhexanoate (PubChem CID 24978297) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethyl 2-prop-2-enylhexanoate
PubChem CID24978297
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyZSLQEENRJVWONI-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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-prop-2-enylhexanoate?
The IUPAC name of ethyl 2-prop-2-enylhexanoate (CID 24978297) is ethyl 2-prop-2-enylhexanoate.
What is the SMILES notation for ethyl 2-prop-2-enylhexanoate?
The canonical SMILES for ethyl 2-prop-2-enylhexanoate is C=CCC(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enylhexanoate?
The InChIKey is ZSLQEENRJVWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of ethyl 2-prop-2-enylhexanoate?
ethyl 2-prop-2-enylhexanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enylhexanoate is sourced from PubChem (CID 24978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).