methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate

C9H13F3O2 — CID 59378122

IUPACmethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-4-5-6-8(2,7(13)14-3)9(10,11)12/h4H,1,5-6H2,2-3H3
InChIKeyZQTQOXMFVNVCCT-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate

methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate (PubChem CID 59378122) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
PubChem CID59378122
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-4-5-6-8(2,7(13)14-3)9(10,11)12/h4H,1,5-6H2,2-3H3
InChIKeyZQTQOXMFVNVCCT-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
The IUPAC name of methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate (CID 59378122) is methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate is C=CCCC(C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
The InChIKey is ZQTQOXMFVNVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-4-5-6-8(2,7(13)14-3)9(10,11)12/h4H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate has a molecular weight of 210.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 59378122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).