6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole

C22H26F3NO — CID 166687913

IUPAC6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
SMILESC/C=C\C=C(/C=C\CCC(F)(F)F)c1nc2c(o1)C=CC(C)(C(C)C)C=C2
InChIInChI=1S/C22H26F3NO/c1-5-6-9-17(10-7-8-13-22(23,24)25)20-26-18-11-14-21(4,16(2)3)15-12-19(18)27-20/h5-7,9-12,14-16H,8,13H2,1-4H3/b6-5-,10-7-,17-9+
InChIKeyKESGCKXMWHBPCF-ULJNOKHBSA-N
MW377.45 g/mol
LogP7.24
Rot. Bonds6

About 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole

6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole (PubChem CID 166687913) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
PubChem CID166687913
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
SMILESC/C=C\C=C(/C=C\CCC(F)(F)F)c1nc2c(o1)C=CC(C)(C(C)C)C=C2
InChIInChI=1S/C22H26F3NO/c1-5-6-9-17(10-7-8-13-22(23,24)25)20-26-18-11-14-21(4,16(2)3)15-12-19(18)27-20/h5-7,9-12,14-16H,8,13H2,1-4H3/b6-5-,10-7-,17-9+
InChIKeyKESGCKXMWHBPCF-ULJNOKHBSA-N
XLogP7.24
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole?
The IUPAC name of 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole (CID 166687913) is 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole?
The canonical SMILES for 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole is C/C=C\C=C(/C=C\CCC(F)(F)F)c1nc2c(o1)C=CC(C)(C(C)C)C=C2.
What is the InChIKey of 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole?
The InChIKey is KESGCKXMWHBPCF-ULJNOKHBSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-5-6-9-17(10-7-8-13-22(23,24)25)20-26-18-11-14-21(4,16(2)3)15-12-19(18)27-20/h5-7,9-12,14-16H,8,13H2,1-4H3/b6-5-,10-7-,17-9+.
What are the key properties of 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole?
6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole has a molecular weight of 377.45 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 166687913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).