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

C11H18O3 — CID 58298921

IUPAC(5-methyl-4-oxohex-5-enyl) 2-methylpropanoate
SMILESC=C(C)C(=O)CCCOC(=O)C(C)C
InChIInChI=1S/C11H18O3/c1-8(2)10(12)6-5-7-14-11(13)9(3)4/h9H,1,5-7H2,2-4H3
InChIKeyWTAHONCWEGZVTQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

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

(5-methyl-4-oxohex-5-enyl) 2-methylpropanoate (PubChem CID 58298921) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) 2-methylpropanoate
PubChem CID58298921
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(5-methyl-4-oxohex-5-enyl) 2-methylpropanoate
SMILESC=C(C)C(=O)CCCOC(=O)C(C)C
InChIInChI=1S/C11H18O3/c1-8(2)10(12)6-5-7-14-11(13)9(3)4/h9H,1,5-7H2,2-4H3
InChIKeyWTAHONCWEGZVTQ-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
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'}

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Related Compounds

3-Methylenehexyl butyrate
CID 11252395
Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Methyl 5-methyl-4-oxohex-5-enoate
CID 14395382
2-Methylpropyl 5-methylhex-5-enoate
CID 20040627
[2-(Butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
CID 20588101
Heptyl 3-methylidene-4-oxopentanoate
CID 21359034
3-Acetoxymethyl-2-methylidene-1-cyclobutanone
CID 22467018
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
(5-Methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 23390665
Tert-butyl 5-methyl-4-oxohex-5-enoate
CID 23554125
(6-Methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
CID 54114831

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate (CID 58298921) is (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate is C=C(C)C(=O)CCCOC(=O)C(C)C.
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate?
The InChIKey is WTAHONCWEGZVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)10(12)6-5-7-14-11(13)9(3)4/h9H,1,5-7H2,2-4H3.
What are the key properties of (5-methyl-4-oxohex-5-enyl) 2-methylpropanoate?
(5-methyl-4-oxohex-5-enyl) 2-methylpropanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 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-methylpropanoate is sourced from PubChem (CID 58298921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).