1-(oxan-2-yl)but-2-en-1-one

C9H14O2 — CID 86153376

IUPAC1-(oxan-2-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CCCCO1
InChIInChI=1S/C9H14O2/c1-2-5-8(10)9-6-3-4-7-11-9/h2,5,9H,3-4,6-7H2,1H3
InChIKeyADKVLYIPGIDKRO-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds2

About 1-(oxan-2-yl)but-2-en-1-one

1-(oxan-2-yl)but-2-en-1-one (PubChem CID 86153376) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(oxan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(oxan-2-yl)but-2-en-1-one
PubChem CID86153376
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(oxan-2-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CCCCO1
InChIInChI=1S/C9H14O2/c1-2-5-8(10)9-6-3-4-7-11-9/h2,5,9H,3-4,6-7H2,1H3
InChIKeyADKVLYIPGIDKRO-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
2-Cyclohexen-1-one, 6-methoxy-
CID 11083897
Methanone, 1-cyclopenten-1-yl(3,4-dihydro-2H-pyran-6-yl)-
CID 11367327
1-(1-Cyclohexenyl)-2-ethoxyprop-2-en-1-one
CID 24975460
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylidenehexan-1-one
CID 85991139
1-(Cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106656112
[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
CID 134963834
(2-Oxocyclohept-3-en-1-yl) acetate
CID 11457902
1-(Oxan-2-yl)prop-2-en-1-one
CID 13696495
2,6-Dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione
CID 57002134
(9E,12R)-12-methyl-1-oxacyclododec-9-ene-2,11-dione
CID 70880070
5-Methoxyhexadec-2-en-4-one
CID 87291284

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)but-2-en-1-one?
The IUPAC name of 1-(oxan-2-yl)but-2-en-1-one (CID 86153376) is 1-(oxan-2-yl)but-2-en-1-one.
What is the SMILES notation for 1-(oxan-2-yl)but-2-en-1-one?
The canonical SMILES for 1-(oxan-2-yl)but-2-en-1-one is CC=CC(=O)C1CCCCO1.
What is the InChIKey of 1-(oxan-2-yl)but-2-en-1-one?
The InChIKey is ADKVLYIPGIDKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-5-8(10)9-6-3-4-7-11-9/h2,5,9H,3-4,6-7H2,1H3.
What are the key properties of 1-(oxan-2-yl)but-2-en-1-one?
1-(oxan-2-yl)but-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)but-2-en-1-one is sourced from PubChem (CID 86153376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).