ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate

C15H26O2 — CID 14967440

IUPACethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate
SMILESCCOC(=O)CC=C=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H26O2/c1-8-17-13(16)11-9-10-12(14(2,3)4)15(5,6)7/h9H,8,11H2,1-7H3
InChIKeyXPFFZWZUZUSZPB-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.11
Rot. Bonds3

About ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate

ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate (PubChem CID 14967440) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate
PubChem CID14967440
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate
SMILESCCOC(=O)CC=C=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H26O2/c1-8-17-13(16)11-9-10-12(14(2,3)4)15(5,6)7/h9H,8,11H2,1-7H3
InChIKeyXPFFZWZUZUSZPB-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
The IUPAC name of ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate (CID 14967440) is ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate is CCOC(=O)CC=C=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
The InChIKey is XPFFZWZUZUSZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-8-17-13(16)11-9-10-12(14(2,3)4)15(5,6)7/h9H,8,11H2,1-7H3.
What are the key properties of ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate has a molecular weight of 238.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-6,6-dimethylhepta-3,4-dienoate is sourced from PubChem (CID 14967440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).