(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C22H29FO2 — CID 89220479

IUPAC(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C(F)/C(C)=C/C(=O)C2CO2)C(C)(C)CCC1
InChIInChI=1S/C22H29FO2/c1-15(8-10-18-16(2)7-6-12-22(18,4)5)9-11-19(23)17(3)13-20(24)21-14-25-21/h8-11,13,21H,6-7,12,14H2,1-5H3/b10-8+,15-9+,17-13+,19-11-
InChIKeyYYWSGONCPVMGOL-FSIYAHAYSA-N
MW344.47 g/mol
LogP5.78
Rot. Bonds6

About (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 89220479) has the molecular formula C22H29FO2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID89220479
Molecular FormulaC22H29FO2
Molecular Weight344.47 g/mol
Exact Mass344.22
IUPAC Name(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C(F)/C(C)=C/C(=O)C2CO2)C(C)(C)CCC1
InChIInChI=1S/C22H29FO2/c1-15(8-10-18-16(2)7-6-12-22(18,4)5)9-11-19(23)17(3)13-20(24)21-14-25-21/h8-11,13,21H,6-7,12,14H2,1-5H3/b10-8+,15-9+,17-13+,19-11-
InChIKeyYYWSGONCPVMGOL-FSIYAHAYSA-N
XLogP5.78
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 89220479) is (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is CC1=C(/C=C/C(C)=C/C=C(F)/C(C)=C/C(=O)C2CO2)C(C)(C)CCC1.
What is the InChIKey of (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is YYWSGONCPVMGOL-FSIYAHAYSA-N. The full InChI is InChI=1S/C22H29FO2/c1-15(8-10-18-16(2)7-6-12-22(18,4)5)9-11-19(23)17(3)13-20(24)21-14-25-21/h8-11,13,21H,6-7,12,14H2,1-5H3/b10-8+,15-9+,17-13+,19-11-.
What are the key properties of (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 344.47 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-1-(oxiran-2-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 89220479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).