ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate

C11H18O3 — CID 101082824

IUPACethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC(=O)C(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-14-10(13)8-6-7-9(12)11(2,3)4/h6,8H,5,7H2,1-4H3/b8-6+
InChIKeyFUFMIVAAAXTHBQ-SOFGYWHQSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds4

About ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate

ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate (PubChem CID 101082824) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
PubChem CID101082824
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC(=O)C(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-14-10(13)8-6-7-9(12)11(2,3)4/h6,8H,5,7H2,1-4H3/b8-6+
InChIKeyFUFMIVAAAXTHBQ-SOFGYWHQSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
diethyl (E,5E)-5-ethylidenehex-2-enedioate
CID 15366436
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-5-iodopent-2-enoate
CID 88671590
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate?
The IUPAC name of ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate (CID 101082824) is ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate.
What is the SMILES notation for ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate?
The canonical SMILES for ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate is CCOC(=O)/C=C/CC(=O)C(C)(C)C.
What is the InChIKey of ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate?
The InChIKey is FUFMIVAAAXTHBQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-14-10(13)8-6-7-9(12)11(2,3)4/h6,8H,5,7H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate?
ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 101082824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).