2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate

C13H22O3 — CID 171736237

IUPAC2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C13H22O3/c1-9(2)8-16-12(15)13(5,6)7-11(14)10(3)4/h9H,3,7-8H2,1-2,4-6H3
InChIKeyCYFKYTPFYUANKD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds6

About 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate

2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate (PubChem CID 171736237) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate
PubChem CID171736237
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C13H22O3/c1-9(2)8-16-12(15)13(5,6)7-11(14)10(3)4/h9H,3,7-8H2,1-2,4-6H3
InChIKeyCYFKYTPFYUANKD-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
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 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
4-(2-Methylprop-2-enoyl)oxolan-2-one
CID 22492736
Tert-butyl 5-methyl-4-oxohex-5-enoate
CID 23554125
(7-Methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate
CID 58175800
(7-Methyl-6-oxooct-7-enyl) 2-methylbutanoate
CID 58175802
(5-Methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
CID 58175807
(5-Methyl-4-oxohex-5-enyl) 2-methylpropanoate
CID 58298921
Ethyl 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate
CID 58645294
(2,2,5-Trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769630
(3,4,4,6-Tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
CID 59942550

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate?
The IUPAC name of 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate (CID 171736237) is 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate.
What is the SMILES notation for 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate?
The canonical SMILES for 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate is C=C(C)C(=O)CC(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate?
The InChIKey is CYFKYTPFYUANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)8-16-12(15)13(5,6)7-11(14)10(3)4/h9H,3,7-8H2,1-2,4-6H3.
What are the key properties of 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate?
2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 171736237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).