ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate

C12H20O4 — CID 90826418

IUPACethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
SMILES[2H]COC(=CC(=O)OCC)C(C)(C)C(=O)CC
InChIInChI=1S/C12H20O4/c1-6-9(13)12(3,4)10(15-5)8-11(14)16-7-2/h8H,6-7H2,1-5H3/i5D
InChIKeyFVJSMKRHQSNRSW-UICOGKGYSA-N
MW229.29 g/mol
LogP2.09
Rot. Bonds7

About ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate

ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate (PubChem CID 90826418) has the molecular formula C12H20O4 and a molecular weight of 229.29 g/mol. Its IUPAC name is ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
PubChem CID90826418
Molecular FormulaC12H20O4
Molecular Weight229.29 g/mol
Exact Mass229.14
IUPAC Nameethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
SMILES[2H]COC(=CC(=O)OCC)C(C)(C)C(=O)CC
InChIInChI=1S/C12H20O4/c1-6-9(13)12(3,4)10(15-5)8-11(14)16-7-2/h8H,6-7H2,1-5H3/i5D
InChIKeyFVJSMKRHQSNRSW-UICOGKGYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
Ethyl 2-(3,3-dimethyl-6-oxooxan-2-ylidene)acetate
CID 53696846
Butyl 3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 53876182
Tert-butyl 3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 54202662
ethyl (Z)-3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
CID 59059204
4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate
CID 59861719
[(E)-2-acetyl-4-ethyl-4-methyl-5-oxohex-2-enyl] acetate
CID 59888115
4-O-ethyl 1-O-methyl (E)-2-(2,2-dimethylpropanoyl)but-2-enedioate
CID 60209079
4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate
CID 72580902
2,3-Dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate
CID 91171427
Pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate
CID 175563919
tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 10923150

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate?
The IUPAC name of ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate (CID 90826418) is ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate.
What is the SMILES notation for ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate?
The canonical SMILES for ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate is [2H]COC(=CC(=O)OCC)C(C)(C)C(=O)CC.
What is the InChIKey of ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate?
The InChIKey is FVJSMKRHQSNRSW-UICOGKGYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-9(13)12(3,4)10(15-5)8-11(14)16-7-2/h8H,6-7H2,1-5H3/i5D.
What are the key properties of ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate?
ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate has a molecular weight of 229.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 90826418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).