ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate

C11H16O3 — CID 146168633

IUPACethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate
SMILESC=CC(=O)C(C)(C)/C=C/C(=O)OCC
InChIInChI=1S/C11H16O3/c1-5-9(12)11(3,4)8-7-10(13)14-6-2/h5,7-8H,1,6H2,2-4H3/b8-7+
InChIKeyAQFAMONILDSINR-BQYQJAHWSA-N
MW196.25 g/mol
LogP1.89
Rot. Bonds5

About ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate

ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate (PubChem CID 146168633) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate
PubChem CID146168633
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate
SMILESC=CC(=O)C(C)(C)/C=C/C(=O)OCC
InChIInChI=1S/C11H16O3/c1-5-9(12)11(3,4)8-7-10(13)14-6-2/h5,7-8H,1,6H2,2-4H3/b8-7+
InChIKeyAQFAMONILDSINR-BQYQJAHWSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.89
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

(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Z-3-Hexenyl tiglate
CID 5352469
Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
Hex-2-enyl 2-methylbut-2-enoate
CID 527119
ethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155555215
[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
CID 15139932
(3,7-Dimethyl-4-oxoocta-2,6-dienyl) acetate
CID 85631836
[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
CID 162817340
(2S)-4-methyl-2-(2-methylbut-3-en-2-yl)-2H-furan-5-one
CID 162904108
Ethyl 5-methylhex-2-enoate
CID 6436900
4-Oxo-2-hexenoic acid, ethyl ester
CID 5371543
methyl (E)-5,5-dimethyl-4-oxohex-2-enoate
CID 12064839

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate (CID 146168633) is ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate is C=CC(=O)C(C)(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate?
The InChIKey is AQFAMONILDSINR-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-9(12)11(3,4)8-7-10(13)14-6-2/h5,7-8H,1,6H2,2-4H3/b8-7+.
What are the key properties of ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate?
ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate has a molecular weight of 196.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate is sourced from PubChem (CID 146168633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).