(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one

C20H29F4NO — CID 178058273

IUPAC(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one
SMILESC/C=C(\C=C(\F)C(C)=O)C(/C)=C/C(=N/C(C)CC(C)(C)CC)C(F)(F)F
InChIInChI=1S/C20H29F4NO/c1-8-16(11-17(21)15(5)26)13(3)10-18(20(22,23)24)25-14(4)12-19(6,7)9-2/h8,10-11,14H,9,12H2,1-7H3/b13-10+,16-8+,17-11+,25-18-
InChIKeyWEHWMTINOQATMK-FDBPLUKBSA-N
MW375.45 g/mol
LogP6.54
Rot. Bonds8

About (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one

(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one (PubChem CID 178058273) has the molecular formula C20H29F4NO and a molecular weight of 375.45 g/mol. Its IUPAC name is (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one.

Molecular Properties

Compound Name(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one
PubChem CID178058273
Molecular FormulaC20H29F4NO
Molecular Weight375.45 g/mol
Exact Mass375.22
IUPAC Name(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one
SMILESC/C=C(\C=C(\F)C(C)=O)C(/C)=C/C(=N/C(C)CC(C)(C)CC)C(F)(F)F
InChIInChI=1S/C20H29F4NO/c1-8-16(11-17(21)15(5)26)13(3)10-18(20(22,23)24)25-14(4)12-19(6,7)9-2/h8,10-11,14H,9,12H2,1-7H3/b13-10+,16-8+,17-11+,25-18-
InChIKeyWEHWMTINOQATMK-FDBPLUKBSA-N
XLogP6.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one with MolForge

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Related Compounds

2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058534
(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one
CID 178058169

Frequently Asked Questions

What is the IUPAC name of (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one?
The IUPAC name of (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) is (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one.
What is the SMILES notation for (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one?
The canonical SMILES for (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one is C/C=C(\C=C(\F)C(C)=O)C(/C)=C/C(=N/C(C)CC(C)(C)CC)C(F)(F)F.
What is the InChIKey of (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one?
The InChIKey is WEHWMTINOQATMK-FDBPLUKBSA-N. The full InChI is InChI=1S/C20H29F4NO/c1-8-16(11-17(21)15(5)26)13(3)10-18(20(22,23)24)25-14(4)12-19(6,7)9-2/h8,10-11,14H,9,12H2,1-7H3/b13-10+,16-8+,17-11+,25-18-.
What are the key properties of (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one?
(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one has a molecular weight of 375.45 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one is sourced from PubChem (CID 178058273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).