5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran

C17H21F3O — CID 171496511

IUPAC5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran
SMILESC=CC1=C(C(=C)/C(=C/C=C(\C)C(F)(F)F)CC)CCOC1
InChIInChI=1S/C17H21F3O/c1-5-14(8-7-12(3)17(18,19)20)13(4)16-9-10-21-11-15(16)6-2/h6-8H,2,4-5,9-11H2,1,3H3/b12-7+,14-8+
InChIKeyUPPQYKWDQBZCCU-BKKXBQFWSA-N
MW298.35 g/mol
LogP5.29
Rot. Bonds5

About 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran

5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran (PubChem CID 171496511) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran
PubChem CID171496511
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran
SMILESC=CC1=C(C(=C)/C(=C/C=C(\C)C(F)(F)F)CC)CCOC1
InChIInChI=1S/C17H21F3O/c1-5-14(8-7-12(3)17(18,19)20)13(4)16-9-10-21-11-15(16)6-2/h6-8H,2,4-5,9-11H2,1,3H3/b12-7+,14-8+
InChIKeyUPPQYKWDQBZCCU-BKKXBQFWSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoro-4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-prop-1-enylnon-2-enoxy)methyl]undeca-2,4-diene
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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran?
The IUPAC name of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran (CID 171496511) is 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran?
The canonical SMILES for 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran is C=CC1=C(C(=C)/C(=C/C=C(\C)C(F)(F)F)CC)CCOC1.
What is the InChIKey of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran?
The InChIKey is UPPQYKWDQBZCCU-BKKXBQFWSA-N. The full InChI is InChI=1S/C17H21F3O/c1-5-14(8-7-12(3)17(18,19)20)13(4)16-9-10-21-11-15(16)6-2/h6-8H,2,4-5,9-11H2,1,3H3/b12-7+,14-8+.
What are the key properties of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran?
5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran has a molecular weight of 298.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 171496511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).