3-methyl-1-(oxan-3-yl)but-3-en-1-one

C10H16O2 — CID 79177352

IUPAC3-methyl-1-(oxan-3-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCCOC1
InChIInChI=1S/C10H16O2/c1-8(2)6-10(11)9-4-3-5-12-7-9/h9H,1,3-7H2,2H3
InChIKeyPHEDRFQSXMYFPU-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-1-(oxan-3-yl)but-3-en-1-one

3-methyl-1-(oxan-3-yl)but-3-en-1-one (PubChem CID 79177352) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methyl-1-(oxan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(oxan-3-yl)but-3-en-1-one
PubChem CID79177352
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methyl-1-(oxan-3-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCCOC1
InChIInChI=1S/C10H16O2/c1-8(2)6-10(11)9-4-3-5-12-7-9/h9H,1,3-7H2,2H3
InChIKeyPHEDRFQSXMYFPU-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-3-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(oxan-3-yl)but-3-en-1-one (CID 79177352) is 3-methyl-1-(oxan-3-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(oxan-3-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(oxan-3-yl)but-3-en-1-one is C=C(C)CC(=O)C1CCCOC1.
What is the InChIKey of 3-methyl-1-(oxan-3-yl)but-3-en-1-one?
The InChIKey is PHEDRFQSXMYFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)6-10(11)9-4-3-5-12-7-9/h9H,1,3-7H2,2H3.
What are the key properties of 3-methyl-1-(oxan-3-yl)but-3-en-1-one?
3-methyl-1-(oxan-3-yl)but-3-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-3-yl)but-3-en-1-one is sourced from PubChem (CID 79177352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).