(5-methyl-4-oxohex-5-enyl) 2-methylbutanoate

C12H20O3 — CID 158719312

IUPAC(5-methyl-4-oxohex-5-enyl) 2-methylbutanoate
SMILESC=C(C)C(=O)CCCOC(=O)C(C)CC
InChIInChI=1S/C12H20O3/c1-5-10(4)12(14)15-8-6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyANYUEWXSNAOHDJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds7

About (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate

(5-methyl-4-oxohex-5-enyl) 2-methylbutanoate (PubChem CID 158719312) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) 2-methylbutanoate
PubChem CID158719312
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(5-methyl-4-oxohex-5-enyl) 2-methylbutanoate
SMILESC=C(C)C(=O)CCCOC(=O)C(C)CC
InChIInChI=1S/C12H20O3/c1-5-10(4)12(14)15-8-6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyANYUEWXSNAOHDJ-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate 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

Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Ethyl 5-methyl-2-methylidene-4-oxohexanoate
CID 15265044
[2-(Butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
CID 20588101
[5-Methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
CID 20757998
(2-Methylidene-3-oxocyclopentyl)methyl acetate
CID 22466994
3-Acetoxymethyl-2-methylidene-1-cyclobutanone
CID 22467018
(4-Methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate
CID 22722396
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
(5-Methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 23390665
3-Methylbutyl 5-methylhex-5-enoate
CID 53828090
(7-Methyl-6-oxooct-7-enyl) 2-methylbutanoate
CID 58175802

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate (CID 158719312) is (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate is C=C(C)C(=O)CCCOC(=O)C(C)CC.
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate?
The InChIKey is ANYUEWXSNAOHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-10(4)12(14)15-8-6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3.
What are the key properties of (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate?
(5-methyl-4-oxohex-5-enyl) 2-methylbutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-enyl) 2-methylbutanoate is sourced from PubChem (CID 158719312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).