(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H23F3O3 — CID 10666712

IUPAC(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC(=C)CCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=C)C
InChIInChI=1S/C20H23F3O3/c1-6-15(4)12-13-17(14(2)3)26-18(24)19(25-5,20(21,22)23)16-10-8-7-9-11-16/h6-11,17H,1-2,4,12-13H2,3,5H3
InChIKeyRFDKYGNEGMDQAG-UHFFFAOYSA-N
MW368.40 g/mol
LogP5.10
Rot. Bonds9

About (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10666712) has the molecular formula C20H23F3O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10666712
Molecular FormulaC20H23F3O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC(=C)CCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=C)C
InChIInChI=1S/C20H23F3O3/c1-6-15(4)12-13-17(14(2)3)26-18(24)19(25-5,20(21,22)23)16-10-8-7-9-11-16/h6-11,17H,1-2,4,12-13H2,3,5H3
InChIKeyRFDKYGNEGMDQAG-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10666712) is (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=CC(=C)CCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=C)C.
What is the InChIKey of (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RFDKYGNEGMDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O3/c1-6-15(4)12-13-17(14(2)3)26-18(24)19(25-5,20(21,22)23)16-10-8-7-9-11-16/h6-11,17H,1-2,4,12-13H2,3,5H3.
What are the key properties of (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 368.40 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10666712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).