ethyl 2-methylhexa-3,4-dienoate

C9H14O2 — CID 14173322

IUPACethyl 2-methylhexa-3,4-dienoate
SMILESCC=C=CC(C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4,7-8H,5H2,1-3H3
InChIKeyZCSDDMRJOBTOAL-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.92
Rot. Bonds3

About ethyl 2-methylhexa-3,4-dienoate

ethyl 2-methylhexa-3,4-dienoate (PubChem CID 14173322) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl 2-methylhexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-methylhexa-3,4-dienoate
PubChem CID14173322
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl 2-methylhexa-3,4-dienoate
SMILESCC=C=CC(C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4,7-8H,5H2,1-3H3
InChIKeyZCSDDMRJOBTOAL-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-propylhexa-3,4-dienoate
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5-ethoxy-4-methyl-5-oxopent-2-enoic acid
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CID 162209332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylhexa-3,4-dienoate?
The IUPAC name of ethyl 2-methylhexa-3,4-dienoate (CID 14173322) is ethyl 2-methylhexa-3,4-dienoate.
What is the SMILES notation for ethyl 2-methylhexa-3,4-dienoate?
The canonical SMILES for ethyl 2-methylhexa-3,4-dienoate is CC=C=CC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylhexa-3,4-dienoate?
The InChIKey is ZCSDDMRJOBTOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4,7-8H,5H2,1-3H3.
What are the key properties of ethyl 2-methylhexa-3,4-dienoate?
ethyl 2-methylhexa-3,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylhexa-3,4-dienoate is sourced from PubChem (CID 14173322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).