6-(oxiran-2-ylmethoxy)hex-1-en-3-one

C9H14O3 — CID 89335118

IUPAC6-(oxiran-2-ylmethoxy)hex-1-en-3-one
SMILESC=CC(=O)CCCOCC1CO1
InChIInChI=1S/C9H14O3/c1-2-8(10)4-3-5-11-6-9-7-12-9/h2,9H,1,3-7H2
InChIKeyVIFIYLWGVIKWDU-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.94
Rot. Bonds7

About 6-(oxiran-2-ylmethoxy)hex-1-en-3-one

6-(oxiran-2-ylmethoxy)hex-1-en-3-one (PubChem CID 89335118) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-(oxiran-2-ylmethoxy)hex-1-en-3-one.

Molecular Properties

Compound Name6-(oxiran-2-ylmethoxy)hex-1-en-3-one
PubChem CID89335118
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-(oxiran-2-ylmethoxy)hex-1-en-3-one
SMILESC=CC(=O)CCCOCC1CO1
InChIInChI=1S/C9H14O3/c1-2-8(10)4-3-5-11-6-9-7-12-9/h2,9H,1,3-7H2
InChIKeyVIFIYLWGVIKWDU-UHFFFAOYSA-N
XLogP0.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(oxiran-2-ylmethoxy)hex-1-en-3-one?
The IUPAC name of 6-(oxiran-2-ylmethoxy)hex-1-en-3-one (CID 89335118) is 6-(oxiran-2-ylmethoxy)hex-1-en-3-one.
What is the SMILES notation for 6-(oxiran-2-ylmethoxy)hex-1-en-3-one?
The canonical SMILES for 6-(oxiran-2-ylmethoxy)hex-1-en-3-one is C=CC(=O)CCCOCC1CO1.
What is the InChIKey of 6-(oxiran-2-ylmethoxy)hex-1-en-3-one?
The InChIKey is VIFIYLWGVIKWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-8(10)4-3-5-11-6-9-7-12-9/h2,9H,1,3-7H2.
What are the key properties of 6-(oxiran-2-ylmethoxy)hex-1-en-3-one?
6-(oxiran-2-ylmethoxy)hex-1-en-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxiran-2-ylmethoxy)hex-1-en-3-one is sourced from PubChem (CID 89335118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).