(2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate

C13H20O3 — CID 58769630

IUPAC(2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)(C)COC(=O)C(=C)C
InChIInChI=1S/C13H20O3/c1-9(2)11(14)7-13(5,6)8-16-12(15)10(3)4/h1,3,7-8H2,2,4-6H3
InChIKeyVFZPCYGAFFMVBG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds6

About (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate

(2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate (PubChem CID 58769630) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
PubChem CID58769630
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)(C)COC(=O)C(=C)C
InChIInChI=1S/C13H20O3/c1-9(2)11(14)7-13(5,6)8-16-12(15)10(3)4/h1,3,7-8H2,2,4-6H3
InChIKeyVFZPCYGAFFMVBG-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
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

Ethyl 4,4-dimethyl-2-methylidenepentanoate
CID 13622232
Ethyl 4-ethyl-4-methyl-2-methylidenehexanoate
CID 138966317
Ethyl 2-methylene-4-oxohexanoate
CID 643179
Ethyl 5-methyl-2-methylidene-4-oxohexanoate
CID 15265044
Methyl 5,5-dimethyl-2-methylidenehexanoate
CID 11768993
[5-Methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
CID 20757998
Heptyl 2-methylidene-4-oxopentanoate
CID 21359033
Cyclohexyl 3,3-dimethyl-2-methylidenebutanoate
CID 21863441
(5-Methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 23390665
Cyclohexyl 4,4-dimethyl-2-methylidenepentanoate
CID 25144548
(3,3,6-Trimethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
CID 53846117
(6-Methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
CID 54114831

Frequently Asked Questions

What is the IUPAC name of (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate (CID 58769630) is (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CC(C)(C)COC(=O)C(=C)C.
What is the InChIKey of (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The InChIKey is VFZPCYGAFFMVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)11(14)7-13(5,6)8-16-12(15)10(3)4/h1,3,7-8H2,2,4-6H3.
What are the key properties of (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
(2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5-trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58769630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).