2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one

C12H20O3 — CID 123981001

IUPAC2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OC(C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-7-10(13)9(4)15-12(5,6)11(14)8(2)3/h9H,2,7H2,1,3-6H3
InChIKeyGSBKWNMSADOOJN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds6

About 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one

2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one (PubChem CID 123981001) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one
PubChem CID123981001
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OC(C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-7-10(13)9(4)15-12(5,6)11(14)8(2)3/h9H,2,7H2,1,3-6H3
InChIKeyGSBKWNMSADOOJN-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 59592159
CID 59592159
2-(2,4-Dimethylpent-4-en-2-yloxy)acetaldehyde
CID 14982332
(4-Methyl-3-oxopent-4-en-2-yl) acetate
CID 11137393
2,2,4-Trimethylfuran-3-one
CID 13759291
1-Butan-2-yloxy-3-methylbut-3-en-2-one
CID 21020569
4-Ethoxy-2-methylpent-1-en-3-one
CID 22267002
2-Methyl-4-(4-methyl-3-oxopent-4-en-2-yl)oxypent-1-en-3-one
CID 57020250
4-Methoxy-2,4-dimethylpent-1-en-3-one
CID 79196930
4-(3-Hydroxy-2,3-dimethylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693664
4-(3-Hydroxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693665
4-(3-Methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693671
3-Methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
CID 88560420

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one?
The IUPAC name of 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one (CID 123981001) is 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one.
What is the SMILES notation for 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one?
The canonical SMILES for 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one is C=C(C)C(=O)C(C)(C)OC(C)C(=O)CC.
What is the InChIKey of 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one?
The InChIKey is GSBKWNMSADOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-10(13)9(4)15-12(5,6)11(14)8(2)3/h9H,2,7H2,1,3-6H3.
What are the key properties of 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one?
2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one is sourced from PubChem (CID 123981001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).