methyl 5-methyl-4-oxohex-5-enoate

C8H12O3 — CID 14395382

IUPACmethyl 5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CCC(=O)OC
InChIInChI=1S/C8H12O3/c1-6(2)7(9)4-5-8(10)11-3/h1,4-5H2,2-3H3
InChIKeyDOTYKJRGJGWIBW-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About methyl 5-methyl-4-oxohex-5-enoate

methyl 5-methyl-4-oxohex-5-enoate (PubChem CID 14395382) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 5-methyl-4-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxohex-5-enoate
PubChem CID14395382
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CCC(=O)OC
InChIInChI=1S/C8H12O3/c1-6(2)7(9)4-5-8(10)11-3/h1,4-5H2,2-3H3
InChIKeyDOTYKJRGJGWIBW-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
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

5-Hexenoic acid, 5-methyl-, methyl ester
CID 642298
Methyl 2-methylidenehexanoate
CID 330536
Methyl 4-ethyl-4-pentenoate
CID 543456
Methyl 3-methylidene-4-oxopentanoate
CID 234615
Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
Ethyl 2-methylene-4-oxohexanoate
CID 643179
Methyl 4-methylidene-5-oxohexanoate
CID 10678470
Methyl 2-methylidene-4-oxopentanoate
CID 11367048
Methyl 5-formylhex-5-enoate
CID 18968244
Ethyl 4-methylidene-3-oxohexanoate
CID 20550481
Tert-butyl 5-methyl-4-oxohex-5-enoate
CID 23554125
(5-Methyl-4-oxohex-5-enyl) 2-methylpropanoate
CID 58298921

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxohex-5-enoate?
The IUPAC name of methyl 5-methyl-4-oxohex-5-enoate (CID 14395382) is methyl 5-methyl-4-oxohex-5-enoate.
What is the SMILES notation for methyl 5-methyl-4-oxohex-5-enoate?
The canonical SMILES for methyl 5-methyl-4-oxohex-5-enoate is C=C(C)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 5-methyl-4-oxohex-5-enoate?
The InChIKey is DOTYKJRGJGWIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(2)7(9)4-5-8(10)11-3/h1,4-5H2,2-3H3.
What are the key properties of methyl 5-methyl-4-oxohex-5-enoate?
methyl 5-methyl-4-oxohex-5-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-oxohex-5-enoate is sourced from PubChem (CID 14395382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).