3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C10H12F6O3 — CID 166910393

IUPAC3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESC=CC(C)CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O3/c1-3-6(2)4-5-19-7(17)8(18,9(11,12)13)10(14,15)16/h3,6,18H,1,4-5H2,2H3
InChIKeyIAHMSFIZSVCVCI-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.60
Rot. Bonds5

About 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 166910393) has the molecular formula C10H12F6O3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID166910393
Molecular FormulaC10H12F6O3
Molecular Weight294.19 g/mol
Exact Mass294.07
IUPAC Name3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESC=CC(C)CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O3/c1-3-6(2)4-5-19-7(17)8(18,9(11,12)13)10(14,15)16/h3,6,18H,1,4-5H2,2H3
InChIKeyIAHMSFIZSVCVCI-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 166910393) is 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is C=CC(C)CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is IAHMSFIZSVCVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O3/c1-3-6(2)4-5-19-7(17)8(18,9(11,12)13)10(14,15)16/h3,6,18H,1,4-5H2,2H3.
What are the key properties of 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 294.19 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-4-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 166910393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).