5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one

C22H33FO2 — CID 122503859

IUPAC5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC1C(O)C=CC(=O)C1C)CF
InChIInChI=1S/C22H33FO2/c1-16(8-6-10-18(3)15-23)7-5-9-17(2)11-12-20-19(4)21(24)13-14-22(20)25/h7,10-11,13-14,19-20,22,25H,5-6,8-9,12,15H2,1-4H3/b16-7+,17-11+,18-10+
InChIKeyGMSHLVULSGKCLE-HRKXERGNSA-N
MW348.50 g/mol
LogP5.50
Rot. Bonds9

About 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one

5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 122503859) has the molecular formula C22H33FO2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
PubChem CID122503859
Molecular FormulaC22H33FO2
Molecular Weight348.50 g/mol
Exact Mass348.25
IUPAC Name5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC1C(O)C=CC(=O)C1C)CF
InChIInChI=1S/C22H33FO2/c1-16(8-6-10-18(3)15-23)7-5-9-17(2)11-12-20-19(4)21(24)13-14-22(20)25/h7,10-11,13-14,19-20,22,25H,5-6,8-9,12,15H2,1-4H3/b16-7+,17-11+,18-10+
InChIKeyGMSHLVULSGKCLE-HRKXERGNSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
CID 162815815
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674660
(4E,8E)-10-(2-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl)-4,8-dimethyldeca-4,8-dienoic acid;[4-hydroxy-3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] acetate;(4E,8E)-10-[2-hydroxy-5-oxo-6-(trifluoromethyl)cyclohex-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid;[4-methoxy-3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] acetate;[5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate;5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol
CID 160555427
2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
CID 141279225
(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 170328442
[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 156580334
5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 167298260

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one (CID 122503859) is 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one is C/C(=C\CC/C(C)=C/CC/C(C)=C/CC1C(O)C=CC(=O)C1C)CF.
What is the InChIKey of 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is GMSHLVULSGKCLE-HRKXERGNSA-N. The full InChI is InChI=1S/C22H33FO2/c1-16(8-6-10-18(3)15-23)7-5-9-17(2)11-12-20-19(4)21(24)13-14-22(20)25/h7,10-11,13-14,19-20,22,25H,5-6,8-9,12,15H2,1-4H3/b16-7+,17-11+,18-10+.
What are the key properties of 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 348.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 122503859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).