butyl 2-methyl-4-oxohex-2-enoate

C11H18O3 — CID 57159748

IUPACbutyl 2-methyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)C(C)=CC(=O)CC
InChIInChI=1S/C11H18O3/c1-4-6-7-14-11(13)9(3)8-10(12)5-2/h8H,4-7H2,1-3H3
InChIKeyZVJJSIYQXLEOEZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About butyl 2-methyl-4-oxohex-2-enoate

butyl 2-methyl-4-oxohex-2-enoate (PubChem CID 57159748) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 2-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namebutyl 2-methyl-4-oxohex-2-enoate
PubChem CID57159748
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl 2-methyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)C(C)=CC(=O)CC
InChIInChI=1S/C11H18O3/c1-4-6-7-14-11(13)9(3)8-10(12)5-2/h8H,4-7H2,1-3H3
InChIKeyZVJJSIYQXLEOEZ-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Geranyl propionate
CID 5355853
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Butyl hex-2-enoate
CID 575426
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-4-oxohex-2-enoate?
The IUPAC name of butyl 2-methyl-4-oxohex-2-enoate (CID 57159748) is butyl 2-methyl-4-oxohex-2-enoate.
What is the SMILES notation for butyl 2-methyl-4-oxohex-2-enoate?
The canonical SMILES for butyl 2-methyl-4-oxohex-2-enoate is CCCCOC(=O)C(C)=CC(=O)CC.
What is the InChIKey of butyl 2-methyl-4-oxohex-2-enoate?
The InChIKey is ZVJJSIYQXLEOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-14-11(13)9(3)8-10(12)5-2/h8H,4-7H2,1-3H3.
What are the key properties of butyl 2-methyl-4-oxohex-2-enoate?
butyl 2-methyl-4-oxohex-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 57159748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).