3-methyl-1-(oxan-4-yl)but-3-en-2-one

C10H16O2 — CID 103446436

IUPAC3-methyl-1-(oxan-4-yl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-8(2)10(11)7-9-3-5-12-6-4-9/h9H,1,3-7H2,2H3
InChIKeySHFBIYPUIXGMTM-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-1-(oxan-4-yl)but-3-en-2-one

3-methyl-1-(oxan-4-yl)but-3-en-2-one (PubChem CID 103446436) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methyl-1-(oxan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(oxan-4-yl)but-3-en-2-one
PubChem CID103446436
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methyl-1-(oxan-4-yl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-8(2)10(11)7-9-3-5-12-6-4-9/h9H,1,3-7H2,2H3
InChIKeySHFBIYPUIXGMTM-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-1-(oxan-4-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Methylprop-2-enyl)oxan-2-one
CID 14959728
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
2-Methyl-1-(oxan-4-yl)prop-2-en-1-one
CID 79190488
2,5,5-Trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
3-Ethoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 140111836
(5S)-3-ethoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 140141509
3-Methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
CID 144794351
4-(1-Ethoxyethenyl)cyclohexan-1-one
CID 153571788
3-Butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 156761723
2-Methyl-5-(oxan-4-yl)pent-1-en-3-one
CID 157267218
5-Methyl-1-(oxan-4-yl)hex-4-en-3-one
CID 167036693
2-Methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one
CID 175408888

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-4-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(oxan-4-yl)but-3-en-2-one (CID 103446436) is 3-methyl-1-(oxan-4-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(oxan-4-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(oxan-4-yl)but-3-en-2-one is C=C(C)C(=O)CC1CCOCC1.
What is the InChIKey of 3-methyl-1-(oxan-4-yl)but-3-en-2-one?
The InChIKey is SHFBIYPUIXGMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)10(11)7-9-3-5-12-6-4-9/h9H,1,3-7H2,2H3.
What are the key properties of 3-methyl-1-(oxan-4-yl)but-3-en-2-one?
3-methyl-1-(oxan-4-yl)but-3-en-2-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-4-yl)but-3-en-2-one is sourced from PubChem (CID 103446436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).