methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate

C10H15F3O2 — CID 140995090

IUPACmethyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate
SMILESCOC(=O)CC(C)(C)/C=C/CC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-9(2,7-8(14)15-3)5-4-6-10(11,12)13/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyDXRFMGLMQPWABC-SNAWJCMRSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds4

About methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate

methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate (PubChem CID 140995090) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate
PubChem CID140995090
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Namemethyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate
SMILESCOC(=O)CC(C)(C)/C=C/CC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-9(2,7-8(14)15-3)5-4-6-10(11,12)13/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyDXRFMGLMQPWABC-SNAWJCMRSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Di(trifluoromethyl)-4-pentenoic acid methyl ester
CID 21062493
Methyl 2-(fluorocarbonyl)-2-(trifluoromethyl)pent-4-enoate
CID 12541727
4-Hexen-1-ol, (4E)-, heptafluorobutyrate
CID 91694385
4-Hexenoic acid, 2-ethenyl-2,5-dimethyl-, methyl ester
CID 106670
ethyl (E,3R)-3-(trifluoromethyl)hex-4-enoate
CID 134854658
ethyl (E)-3,3-dimethylhex-4-enoate
CID 12835100
Ethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
CID 10489963
ethyl (E)-2-(trifluoromethyl)hex-4-enoate
CID 10584552
ethyl (E)-2-methyl-2-(trifluoromethyl)hex-4-enoate
CID 10609165
ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate
CID 10680830
ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate
CID 10752648
ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate
CID 10799149

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate?
The IUPAC name of methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate (CID 140995090) is methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate.
What is the SMILES notation for methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate?
The canonical SMILES for methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate is COC(=O)CC(C)(C)/C=C/CC(F)(F)F.
What is the InChIKey of methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate?
The InChIKey is DXRFMGLMQPWABC-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-9(2,7-8(14)15-3)5-4-6-10(11,12)13/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate?
methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate has a molecular weight of 224.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate is sourced from PubChem (CID 140995090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).