ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate

C13H22O2 — CID 15681079

IUPACethyl 2,5,6,6-tetramethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)C=C=C(C)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-7-15-12(14)10(2)8-9-11(3)13(4,5)6/h8,10H,7H2,1-6H3
InChIKeySJURXILEXVJAIJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.33
Rot. Bonds3

About ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate

ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate (PubChem CID 15681079) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2,5,6,6-tetramethylhepta-3,4-dienoate
PubChem CID15681079
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2,5,6,6-tetramethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)C=C=C(C)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-7-15-12(14)10(2)8-9-11(3)13(4,5)6/h8,10H,7H2,1-6H3
InChIKeySJURXILEXVJAIJ-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate (CID 15681079) is ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate is CCOC(=O)C(C)C=C=C(C)C(C)(C)C.
What is the InChIKey of ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate?
The InChIKey is SJURXILEXVJAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-15-12(14)10(2)8-9-11(3)13(4,5)6/h8,10H,7H2,1-6H3.
What are the key properties of ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate?
ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate is sourced from PubChem (CID 15681079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).