(4-ethyl-2-oxohexyl) prop-2-enoate

C11H18O3 — CID 58048895

IUPAC(4-ethyl-2-oxohexyl) prop-2-enoate
SMILESC=CC(=O)OCC(=O)CC(CC)CC
InChIInChI=1S/C11H18O3/c1-4-9(5-2)7-10(12)8-14-11(13)6-3/h6,9H,3-5,7-8H2,1-2H3
InChIKeyHFVAZGWTQCRQBY-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds7

About (4-ethyl-2-oxohexyl) prop-2-enoate

(4-ethyl-2-oxohexyl) prop-2-enoate (PubChem CID 58048895) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4-ethyl-2-oxohexyl) prop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-2-oxohexyl) prop-2-enoate
PubChem CID58048895
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4-ethyl-2-oxohexyl) prop-2-enoate
SMILESC=CC(=O)OCC(=O)CC(CC)CC
InChIInChI=1S/C11H18O3/c1-4-9(5-2)7-10(12)8-14-11(13)6-3/h6,9H,3-5,7-8H2,1-2H3
InChIKeyHFVAZGWTQCRQBY-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-oxohexyl) prop-2-enoate?
The IUPAC name of (4-ethyl-2-oxohexyl) prop-2-enoate (CID 58048895) is (4-ethyl-2-oxohexyl) prop-2-enoate.
What is the SMILES notation for (4-ethyl-2-oxohexyl) prop-2-enoate?
The canonical SMILES for (4-ethyl-2-oxohexyl) prop-2-enoate is C=CC(=O)OCC(=O)CC(CC)CC.
What is the InChIKey of (4-ethyl-2-oxohexyl) prop-2-enoate?
The InChIKey is HFVAZGWTQCRQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9(5-2)7-10(12)8-14-11(13)6-3/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of (4-ethyl-2-oxohexyl) prop-2-enoate?
(4-ethyl-2-oxohexyl) prop-2-enoate 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 (4-ethyl-2-oxohexyl) prop-2-enoate is sourced from PubChem (CID 58048895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).