5-oxohex-1-en-3-yl 2,3-dimethylbutanoate

C12H20O3 — CID 91552974

IUPAC5-oxohex-1-en-3-yl 2,3-dimethylbutanoate
SMILESC=CC(CC(C)=O)OC(=O)C(C)C(C)C
InChIInChI=1S/C12H20O3/c1-6-11(7-9(4)13)15-12(14)10(5)8(2)3/h6,8,10-11H,1,7H2,2-5H3
InChIKeyCUDGGCJXXHBPNR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate

5-oxohex-1-en-3-yl 2,3-dimethylbutanoate (PubChem CID 91552974) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate.

Molecular Properties

Compound Name5-oxohex-1-en-3-yl 2,3-dimethylbutanoate
PubChem CID91552974
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-oxohex-1-en-3-yl 2,3-dimethylbutanoate
SMILESC=CC(CC(C)=O)OC(=O)C(C)C(C)C
InChIInChI=1S/C12H20O3/c1-6-11(7-9(4)13)15-12(14)10(5)8(2)3/h6,8,10-11H,1,7H2,2-5H3
InChIKeyCUDGGCJXXHBPNR-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate 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

Prop-2-enyl 2-acetylpent-4-enoate
CID 348802
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
(2E)-2-butenyl 2-acetyl-3-methyl-4-pentenoate
CID 24974933
[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 134882426
Ethyl 3-prop-2-enoxypent-4-enoate
CID 134980746
[(2R)-3-acetylhex-5-en-2-yl] acetate
CID 166437427
5-Methylhex-1-en-3-yl acetate
CID 5314814
Butyl 2-acetylpent-4-enoate
CID 14360064
5-Oxohex-1-en-3-yl 3-methoxybutanoate
CID 20594474
But-3-en-2-yl 3-methylbutanoate
CID 21416371
5-Methylhex-1-en-3-yl propanoate
CID 22035494
Ethyl 3-ethoxypent-4-enoate
CID 23454282

Frequently Asked Questions

What is the IUPAC name of 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate?
The IUPAC name of 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate (CID 91552974) is 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate.
What is the SMILES notation for 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate?
The canonical SMILES for 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate is C=CC(CC(C)=O)OC(=O)C(C)C(C)C.
What is the InChIKey of 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate?
The InChIKey is CUDGGCJXXHBPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-11(7-9(4)13)15-12(14)10(5)8(2)3/h6,8,10-11H,1,7H2,2-5H3.
What are the key properties of 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate?
5-oxohex-1-en-3-yl 2,3-dimethylbutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohex-1-en-3-yl 2,3-dimethylbutanoate is sourced from PubChem (CID 91552974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).