methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate

C10H10ClF3O2 — CID 139376894

IUPACmethyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate
SMILESC=C(Cl)/C(=C\C=C(/C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H10ClF3O2/c1-6(9(15)16-3)4-5-8(7(2)11)10(12,13)14/h4-5H,2H2,1,3H3/b6-4+,8-5+
InChIKeyGMBPBUMAKGTADT-HLQBBKRNSA-N
MW254.63 g/mol
LogP3.35
Rot. Bonds3

About methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate

methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate (PubChem CID 139376894) has the molecular formula C10H10ClF3O2 and a molecular weight of 254.63 g/mol. Its IUPAC name is methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate
PubChem CID139376894
Molecular FormulaC10H10ClF3O2
Molecular Weight254.63 g/mol
Exact Mass254.03
IUPAC Namemethyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate
SMILESC=C(Cl)/C(=C\C=C(/C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H10ClF3O2/c1-6(9(15)16-3)4-5-8(7(2)11)10(12,13)14/h4-5H,2H2,1,3H3/b6-4+,8-5+
InChIKeyGMBPBUMAKGTADT-HLQBBKRNSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate (CID 139376894) is methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate is C=C(Cl)/C(=C\C=C(/C)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate?
The InChIKey is GMBPBUMAKGTADT-HLQBBKRNSA-N. The full InChI is InChI=1S/C10H10ClF3O2/c1-6(9(15)16-3)4-5-8(7(2)11)10(12,13)14/h4-5H,2H2,1,3H3/b6-4+,8-5+.
What are the key properties of methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate?
methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate has a molecular weight of 254.63 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate is sourced from PubChem (CID 139376894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).