3-oxooct-1-en-4-yl prop-2-enoate

C11H16O3 — CID 150631166

IUPAC3-oxooct-1-en-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCC)C(=O)C=C
InChIInChI=1S/C11H16O3/c1-4-7-8-10(9(12)5-2)14-11(13)6-3/h5-6,10H,2-4,7-8H2,1H3
InChIKeyIXXLCJKEJBIEAG-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds7

About 3-oxooct-1-en-4-yl prop-2-enoate

3-oxooct-1-en-4-yl prop-2-enoate (PubChem CID 150631166) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-oxooct-1-en-4-yl prop-2-enoate.

Molecular Properties

Compound Name3-oxooct-1-en-4-yl prop-2-enoate
PubChem CID150631166
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-oxooct-1-en-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCC)C(=O)C=C
InChIInChI=1S/C11H16O3/c1-4-7-8-10(9(12)5-2)14-11(13)6-3/h5-6,10H,2-4,7-8H2,1H3
InChIKeyIXXLCJKEJBIEAG-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
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 3-oxooct-1-en-4-yl prop-2-enoate?
The IUPAC name of 3-oxooct-1-en-4-yl prop-2-enoate (CID 150631166) is 3-oxooct-1-en-4-yl prop-2-enoate.
What is the SMILES notation for 3-oxooct-1-en-4-yl prop-2-enoate?
The canonical SMILES for 3-oxooct-1-en-4-yl prop-2-enoate is C=CC(=O)OC(CCCC)C(=O)C=C.
What is the InChIKey of 3-oxooct-1-en-4-yl prop-2-enoate?
The InChIKey is IXXLCJKEJBIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7-8-10(9(12)5-2)14-11(13)6-3/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of 3-oxooct-1-en-4-yl prop-2-enoate?
3-oxooct-1-en-4-yl prop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxooct-1-en-4-yl prop-2-enoate is sourced from PubChem (CID 150631166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).