2-ethoxyhex-1-en-3-one

C8H14O2 — CID 13040570

IUPAC2-ethoxyhex-1-en-3-one
SMILESC=C(OCC)C(=O)CCC
InChIInChI=1S/C8H14O2/c1-4-6-8(9)7(3)10-5-2/h3-6H2,1-2H3
InChIKeyQHEZCZGYTKPMDQ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About 2-ethoxyhex-1-en-3-one

2-ethoxyhex-1-en-3-one (PubChem CID 13040570) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-ethoxyhex-1-en-3-one.

Molecular Properties

Compound Name2-ethoxyhex-1-en-3-one
PubChem CID13040570
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-ethoxyhex-1-en-3-one
SMILESC=C(OCC)C(=O)CCC
InChIInChI=1S/C8H14O2/c1-4-6-8(9)7(3)10-5-2/h3-6H2,1-2H3
InChIKeyQHEZCZGYTKPMDQ-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Ethoxyhex-5-ene-2,4-dione
CID 89819809
2-Ethenoxyhex-1-en-3-one
CID 123668026
1-(3-Oxobut-1-en-2-yloxy)pentane-2,4-dione
CID 141064096
2-Prop-1-en-2-yloxypent-1-en-3-one
CID 143815540
6-(2-Oxobut-3-enoxy)hex-1-en-3-one
CID 147998253
2-Ethoxyhept-1-en-3-one
CID 160356950
2-Methylideneoxan-3-one
CID 163627790
1-Ethoxy-4-methylpent-4-en-2-one
CID 13664539
2-Methoxy-1-hexen-3-one
CID 24976898
1-Ethoxyhex-5-en-2-one
CID 65670281
3-Hexoxybut-3-en-2-one
CID 71774767
4-Methylidene-2-propoxyhex-1-en-3-one
CID 101461882

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyhex-1-en-3-one?
The IUPAC name of 2-ethoxyhex-1-en-3-one (CID 13040570) is 2-ethoxyhex-1-en-3-one.
What is the SMILES notation for 2-ethoxyhex-1-en-3-one?
The canonical SMILES for 2-ethoxyhex-1-en-3-one is C=C(OCC)C(=O)CCC.
What is the InChIKey of 2-ethoxyhex-1-en-3-one?
The InChIKey is QHEZCZGYTKPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6-8(9)7(3)10-5-2/h3-6H2,1-2H3.
What are the key properties of 2-ethoxyhex-1-en-3-one?
2-ethoxyhex-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyhex-1-en-3-one is sourced from PubChem (CID 13040570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).