(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one

C16H21F3O3 — CID 134884713

IUPAC(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one
SMILESCC(C)(C)C#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-14(2,3)9-7-8-10-11(16(17,18)19)21-13(15(4,5)6)22-12(10)20/h8,11,13H,1-6H3/b10-8+/t11-,13+/m0/s1
InChIKeyQCCAQVCXBYIVCI-YRFMYUJQSA-N
MW318.34 g/mol
LogP3.84
Rot. Bonds

About (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one

(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one (PubChem CID 134884713) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one
PubChem CID134884713
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one
SMILESCC(C)(C)C#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-14(2,3)9-7-8-10-11(16(17,18)19)21-13(15(4,5)6)22-12(10)20/h8,11,13H,1-6H3/b10-8+/t11-,13+/m0/s1
InChIKeyQCCAQVCXBYIVCI-YRFMYUJQSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one?
The IUPAC name of (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one (CID 134884713) is (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one?
The canonical SMILES for (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one is CC(C)(C)C#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C(F)(F)F.
What is the InChIKey of (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one?
The InChIKey is QCCAQVCXBYIVCI-YRFMYUJQSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-14(2,3)9-7-8-10-11(16(17,18)19)21-13(15(4,5)6)22-12(10)20/h8,11,13H,1-6H3/b10-8+/t11-,13+/m0/s1.
What are the key properties of (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one?
(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one has a molecular weight of 318.34 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 134884713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).