2-methyl-5-(oxan-4-yl)pent-1-en-3-one

C11H18O2 — CID 157267218

IUPAC2-methyl-5-(oxan-4-yl)pent-1-en-3-one
SMILESC=C(C)C(=O)CCC1CCOCC1
InChIInChI=1S/C11H18O2/c1-9(2)11(12)4-3-10-5-7-13-8-6-10/h10H,1,3-8H2,2H3
InChIKeyAYDBBJOSJBRUEZ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds4

About 2-methyl-5-(oxan-4-yl)pent-1-en-3-one

2-methyl-5-(oxan-4-yl)pent-1-en-3-one (PubChem CID 157267218) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-methyl-5-(oxan-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(oxan-4-yl)pent-1-en-3-one
PubChem CID157267218
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-methyl-5-(oxan-4-yl)pent-1-en-3-one
SMILESC=C(C)C(=O)CCC1CCOCC1
InChIInChI=1S/C11H18O2/c1-9(2)11(12)4-3-10-5-7-13-8-6-10/h10H,1,3-8H2,2H3
InChIKeyAYDBBJOSJBRUEZ-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(oxan-4-yl)pent-1-en-3-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

8-Hydroxy-2,6-dimethyloct-1-en-3-one
CID 14168634
2-(5-Methoxy-3-methylidenepentyl)-7-methylidenecycloheptan-1-one
CID 393399
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
2,6-Dimethyl-8-(oxan-2-yloxy)oct-1-en-3-one
CID 14168632
(7-Methyl-6-oxooct-7-enyl) 2-methylbutanoate
CID 58175802
2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
2-Methyl-1-(oxan-4-yl)prop-2-en-1-one
CID 79190488
1-(4,6-Dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one
CID 88553324
Ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
CID 88984807
1-[(2S)-2-(ethoxymethyl)cyclopropyl]-3,6-dimethylhept-6-ene-1,5-dione
CID 89357390
2-(Oxan-4-yl)cyclohex-2-en-1-one
CID 89428646
17-(6-Ethyl-3,4,5-trimethyloxan-2-yl)-2-methylheptadec-1-ene-3,10-dione
CID 89798413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxan-4-yl)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(oxan-4-yl)pent-1-en-3-one (CID 157267218) is 2-methyl-5-(oxan-4-yl)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(oxan-4-yl)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(oxan-4-yl)pent-1-en-3-one is C=C(C)C(=O)CCC1CCOCC1.
What is the InChIKey of 2-methyl-5-(oxan-4-yl)pent-1-en-3-one?
The InChIKey is AYDBBJOSJBRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)11(12)4-3-10-5-7-13-8-6-10/h10H,1,3-8H2,2H3.
What are the key properties of 2-methyl-5-(oxan-4-yl)pent-1-en-3-one?
2-methyl-5-(oxan-4-yl)pent-1-en-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxan-4-yl)pent-1-en-3-one is sourced from PubChem (CID 157267218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).