[(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate

C12H20O2 — CID 14712011

IUPAC[(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate
SMILES[2H]C(C)(/C=C/C=C/C)OC(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-7-8-9-10(2)14-11(13)12(3,4)5/h6-10H,1-5H3/b7-6+,9-8+/i10D
InChIKeyHMKGEBUZWGFJPT-QWKASNRFSA-N
MW197.30 g/mol
LogP3.10
Rot. Bonds3

About [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate

[(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate (PubChem CID 14712011) has the molecular formula C12H20O2 and a molecular weight of 197.30 g/mol. Its IUPAC name is [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate
PubChem CID14712011
Molecular FormulaC12H20O2
Molecular Weight197.30 g/mol
Exact Mass197.15
IUPAC Name[(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate
SMILES[2H]C(C)(/C=C/C=C/C)OC(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-7-8-9-10(2)14-11(13)12(3,4)5/h6-10H,1-5H3/b7-6+,9-8+/i10D
InChIKeyHMKGEBUZWGFJPT-QWKASNRFSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

pent-3-en-2-yl 2,2-dimethylpropanoate
CID 71349437
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
(6E,8E)-4,4-difluoro-5-hydroxy-2,2-dimethyldeca-6,8-dien-3-one
CID 71718649
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
1-aminoethyl (2E,4E)-hexa-2,4-dienoate
CID 174536544
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
CID 156705703
2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid
CID 88726235

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate (CID 14712011) is [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate is [2H]C(C)(/C=C/C=C/C)OC(=O)C(C)(C)C.
What is the InChIKey of [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate?
The InChIKey is HMKGEBUZWGFJPT-QWKASNRFSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-7-8-9-10(2)14-11(13)12(3,4)5/h6-10H,1-5H3/b7-6+,9-8+/i10D.
What are the key properties of [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate?
[(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate has a molecular weight of 197.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-2-deuteriohepta-3,5-dien-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14712011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).