4-(oxan-3-yl)but-3-en-2-one

C9H14O2 — CID 57241584

IUPAC4-(oxan-3-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCCOC1
InChIInChI=1S/C9H14O2/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyZNMILSSAGHAYCA-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About 4-(oxan-3-yl)but-3-en-2-one

4-(oxan-3-yl)but-3-en-2-one (PubChem CID 57241584) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-(oxan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(oxan-3-yl)but-3-en-2-one
PubChem CID57241584
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-(oxan-3-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCCOC1
InChIInChI=1S/C9H14O2/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyZNMILSSAGHAYCA-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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

4-(Oxan-3-yl)but-3-en-2-one
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4-(Oxan-4-yl)but-3-en-2-one
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1-(dihydro-2H-pyran-4(3H)-ylidene)propan-2-one
CID 22965753
1-(Oxan-4-yl)pent-1-en-3-one
CID 56996528
1-(Oxan-4-yl)hex-1-en-3-one
CID 57133818
1-(4-Tetrahydropyranyl)but-1-en-3-one
CID 57137183
4-(Oxolan-3-yl)but-3-en-2-one
CID 64271077
4-(Tetrahydrofuran-3-yl)-3-buten-2-one
CID 67177193
1-(Oxan-4-ylidene)butan-2-one
CID 89694804
1-(Oxan-4-yl)but-2-en-1-one
CID 123574701
5-(Oxan-4-yl)pent-3-en-2-one
CID 139637066
(2E,4E)-5-(oxan-3-yl)penta-2,4-dienal
CID 162376284

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-yl)but-3-en-2-one?
The IUPAC name of 4-(oxan-3-yl)but-3-en-2-one (CID 57241584) is 4-(oxan-3-yl)but-3-en-2-one.
What is the SMILES notation for 4-(oxan-3-yl)but-3-en-2-one?
The canonical SMILES for 4-(oxan-3-yl)but-3-en-2-one is CC(=O)C=CC1CCCOC1.
What is the InChIKey of 4-(oxan-3-yl)but-3-en-2-one?
The InChIKey is ZNMILSSAGHAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 4-(oxan-3-yl)but-3-en-2-one?
4-(oxan-3-yl)but-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-yl)but-3-en-2-one is sourced from PubChem (CID 57241584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).