methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate

C14H19F3O4 — CID 123381057

IUPACmethyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate
SMILESC=CC(OCCOC)=C(C(=CC)CC(=O)OC)C(F)(F)F
InChIInChI=1S/C14H19F3O4/c1-5-10(9-12(18)20-4)13(14(15,16)17)11(6-2)21-8-7-19-3/h5-6H,2,7-9H2,1,3-4H3
InChIKeyMYRAKKMGXCAHNV-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.16
Rot. Bonds8

About methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate

methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate (PubChem CID 123381057) has the molecular formula C14H19F3O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate
PubChem CID123381057
Molecular FormulaC14H19F3O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Namemethyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate
SMILESC=CC(OCCOC)=C(C(=CC)CC(=O)OC)C(F)(F)F
InChIInChI=1S/C14H19F3O4/c1-5-10(9-12(18)20-4)13(14(15,16)17)11(6-2)21-8-7-19-3/h5-6H,2,7-9H2,1,3-4H3
InChIKeyMYRAKKMGXCAHNV-UHFFFAOYSA-N
XLogP3.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate?
The IUPAC name of methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate (CID 123381057) is methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate.
What is the SMILES notation for methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate?
The canonical SMILES for methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate is C=CC(OCCOC)=C(C(=CC)CC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate?
The InChIKey is MYRAKKMGXCAHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O4/c1-5-10(9-12(18)20-4)13(14(15,16)17)11(6-2)21-8-7-19-3/h5-6H,2,7-9H2,1,3-4H3.
What are the key properties of methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate?
methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate has a molecular weight of 308.30 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate is sourced from PubChem (CID 123381057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).