3-oxohexyl prop-2-enoate

C9H14O3 — CID 58805559

IUPAC3-oxohexyl prop-2-enoate
SMILESC=CC(=O)OCCC(=O)CCC
InChIInChI=1S/C9H14O3/c1-3-5-8(10)6-7-12-9(11)4-2/h4H,2-3,5-7H2,1H3
InChIKeyUQGKPUFRFOPSGP-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About 3-oxohexyl prop-2-enoate

3-oxohexyl prop-2-enoate (PubChem CID 58805559) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-oxohexyl prop-2-enoate.

Molecular Properties

Compound Name3-oxohexyl prop-2-enoate
PubChem CID58805559
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-oxohexyl prop-2-enoate
SMILESC=CC(=O)OCCC(=O)CCC
InChIInChI=1S/C9H14O3/c1-3-5-8(10)6-7-12-9(11)4-2/h4H,2-3,5-7H2,1H3
InChIKeyUQGKPUFRFOPSGP-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
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-oxohexyl prop-2-enoate?
The IUPAC name of 3-oxohexyl prop-2-enoate (CID 58805559) is 3-oxohexyl prop-2-enoate.
What is the SMILES notation for 3-oxohexyl prop-2-enoate?
The canonical SMILES for 3-oxohexyl prop-2-enoate is C=CC(=O)OCCC(=O)CCC.
What is the InChIKey of 3-oxohexyl prop-2-enoate?
The InChIKey is UQGKPUFRFOPSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-8(10)6-7-12-9(11)4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of 3-oxohexyl prop-2-enoate?
3-oxohexyl prop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexyl prop-2-enoate is sourced from PubChem (CID 58805559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).