ethyl 5,6,6-trimethylhepta-3,4-dienoate

C12H20O2 — CID 11127193

IUPACethyl 5,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)CC=C=C(C)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-14-11(13)9-7-8-10(2)12(3,4)5/h7H,6,9H2,1-5H3
InChIKeyKOIYJHYSFISVMI-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.09
Rot. Bonds3

About ethyl 5,6,6-trimethylhepta-3,4-dienoate

ethyl 5,6,6-trimethylhepta-3,4-dienoate (PubChem CID 11127193) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 5,6,6-trimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 5,6,6-trimethylhepta-3,4-dienoate
PubChem CID11127193
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 5,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)CC=C=C(C)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-14-11(13)9-7-8-10(2)12(3,4)5/h7H,6,9H2,1-5H3
InChIKeyKOIYJHYSFISVMI-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,6-trimethylhepta-3,4-dienoate?
The IUPAC name of ethyl 5,6,6-trimethylhepta-3,4-dienoate (CID 11127193) is ethyl 5,6,6-trimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 5,6,6-trimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 5,6,6-trimethylhepta-3,4-dienoate is CCOC(=O)CC=C=C(C)C(C)(C)C.
What is the InChIKey of ethyl 5,6,6-trimethylhepta-3,4-dienoate?
The InChIKey is KOIYJHYSFISVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-14-11(13)9-7-8-10(2)12(3,4)5/h7H,6,9H2,1-5H3.
What are the key properties of ethyl 5,6,6-trimethylhepta-3,4-dienoate?
ethyl 5,6,6-trimethylhepta-3,4-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,6-trimethylhepta-3,4-dienoate is sourced from PubChem (CID 11127193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).