ethyl 3-oxo-2-prop-2-enylhexanoate

C11H18O3 — CID 15194283

IUPACethyl 3-oxo-2-prop-2-enylhexanoate
SMILESC=CCC(C(=O)CCC)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-7-9(10(12)8-5-2)11(13)14-6-3/h4,9H,1,5-8H2,2-3H3
InChIKeyBBDXOKZBITYVJY-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds7

About ethyl 3-oxo-2-prop-2-enylhexanoate

ethyl 3-oxo-2-prop-2-enylhexanoate (PubChem CID 15194283) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 3-oxo-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-prop-2-enylhexanoate
PubChem CID15194283
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 3-oxo-2-prop-2-enylhexanoate
SMILESC=CCC(C(=O)CCC)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-7-9(10(12)8-5-2)11(13)14-6-3/h4,9H,1,5-8H2,2-3H3
InChIKeyBBDXOKZBITYVJY-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-prop-2-enylhexanoate?
The IUPAC name of ethyl 3-oxo-2-prop-2-enylhexanoate (CID 15194283) is ethyl 3-oxo-2-prop-2-enylhexanoate.
What is the SMILES notation for ethyl 3-oxo-2-prop-2-enylhexanoate?
The canonical SMILES for ethyl 3-oxo-2-prop-2-enylhexanoate is C=CCC(C(=O)CCC)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-prop-2-enylhexanoate?
The InChIKey is BBDXOKZBITYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-7-9(10(12)8-5-2)11(13)14-6-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of ethyl 3-oxo-2-prop-2-enylhexanoate?
ethyl 3-oxo-2-prop-2-enylhexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-prop-2-enylhexanoate is sourced from PubChem (CID 15194283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).