ethyl 3,6,6-trimethyl-5-oxohept-2-enoate

C12H20O3 — CID 71412333

IUPACethyl 3,6,6-trimethyl-5-oxohept-2-enoate
SMILESCCOC(=O)C=C(C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-6-15-11(14)8-9(2)7-10(13)12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyZXLGQYUQTMHWDP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds4

About ethyl 3,6,6-trimethyl-5-oxohept-2-enoate

ethyl 3,6,6-trimethyl-5-oxohept-2-enoate (PubChem CID 71412333) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3,6,6-trimethyl-5-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 3,6,6-trimethyl-5-oxohept-2-enoate
PubChem CID71412333
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 3,6,6-trimethyl-5-oxohept-2-enoate
SMILESCCOC(=O)C=C(C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-6-15-11(14)8-9(2)7-10(13)12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyZXLGQYUQTMHWDP-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
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-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
ethyl (Z)-3,6,6-trimethylhept-2-enoate
CID 144647391
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
CID 101082824
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6,6-trimethyl-5-oxohept-2-enoate?
The IUPAC name of ethyl 3,6,6-trimethyl-5-oxohept-2-enoate (CID 71412333) is ethyl 3,6,6-trimethyl-5-oxohept-2-enoate.
What is the SMILES notation for ethyl 3,6,6-trimethyl-5-oxohept-2-enoate?
The canonical SMILES for ethyl 3,6,6-trimethyl-5-oxohept-2-enoate is CCOC(=O)C=C(C)CC(=O)C(C)(C)C.
What is the InChIKey of ethyl 3,6,6-trimethyl-5-oxohept-2-enoate?
The InChIKey is ZXLGQYUQTMHWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-15-11(14)8-9(2)7-10(13)12(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 3,6,6-trimethyl-5-oxohept-2-enoate?
ethyl 3,6,6-trimethyl-5-oxohept-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6,6-trimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 71412333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).