2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one

C25H44F3NO — CID 178058534

IUPAC2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
SMILESC/C=C(\C=C/C(=O)CCC)C(/C)=C/C(=N\C)C(F)(F)F.CC.CCCCC(C)(C)C
InChIInChI=1S/C15H20F3NO.C8H18.C2H6/c1-5-7-13(20)9-8-12(6-2)11(3)10-14(19-4)15(16,17)18;1-5-6-7-8(2,3)4;1-2/h6,8-10H,5,7H2,1-4H3;5-7H2,1-4H3;1-2H3/b9-8-,11-10+,12-6+,19-14+;;
InChIKeyFOUAZHPQLBFSDG-CQPMUTKSSA-N
MW431.63 g/mol
LogP8.69
Rot. Bonds8

About 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one

2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one (PubChem CID 178058534) has the molecular formula C25H44F3NO and a molecular weight of 431.63 g/mol. Its IUPAC name is 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one.

Molecular Properties

Compound Name2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
PubChem CID178058534
Molecular FormulaC25H44F3NO
Molecular Weight431.63 g/mol
Exact Mass431.34
IUPAC Name2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
SMILESC/C=C(\C=C/C(=O)CCC)C(/C)=C/C(=N\C)C(F)(F)F.CC.CCCCC(C)(C)C
InChIInChI=1S/C15H20F3NO.C8H18.C2H6/c1-5-7-13(20)9-8-12(6-2)11(3)10-14(19-4)15(16,17)18;1-5-6-7-8(2,3)4;1-2/h6,8-10H,5,7H2,1-4H3;5-7H2,1-4H3;1-2H3/b9-8-,11-10+,12-6+,19-14+;;
InChIKeyFOUAZHPQLBFSDG-CQPMUTKSSA-N
XLogP8.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one
CID 178058273
(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058535
ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
CID 177053627

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
The IUPAC name of 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one (CID 178058534) is 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one.
What is the SMILES notation for 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
The canonical SMILES for 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one is C/C=C(\C=C/C(=O)CCC)C(/C)=C/C(=N\C)C(F)(F)F.CC.CCCCC(C)(C)C.
What is the InChIKey of 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
The InChIKey is FOUAZHPQLBFSDG-CQPMUTKSSA-N. The full InChI is InChI=1S/C15H20F3NO.C8H18.C2H6/c1-5-7-13(20)9-8-12(6-2)11(3)10-14(19-4)15(16,17)18;1-5-6-7-8(2,3)4;1-2/h6,8-10H,5,7H2,1-4H3;5-7H2,1-4H3;1-2H3/b9-8-,11-10+,12-6+,19-14+;;.
What are the key properties of 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one?
2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one has a molecular weight of 431.63 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one is sourced from PubChem (CID 178058534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).