(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

C20H31FO4 — CID 142099523

IUPAC(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1C/C=C/C(CF)=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H31FO4/c1-14-7-5-8-16(13-21)9-6-10-25-18(23)12-17(22)20(3,4)19(24)15(2)11-14/h5,8-9,14-15,17,22H,6-7,10-13H2,1-4H3/b8-5+,16-9-
InChIKeyYYPSZSBKRHQRDG-FJGPGAONSA-N
MW354.46 g/mol
LogP3.78
Rot. Bonds1

About (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 142099523) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
PubChem CID142099523
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1C/C=C/C(CF)=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H31FO4/c1-14-7-5-8-16(13-21)9-6-10-25-18(23)12-17(22)20(3,4)19(24)15(2)11-14/h5,8-9,14-15,17,22H,6-7,10-13H2,1-4H3/b8-5+,16-9-
InChIKeyYYPSZSBKRHQRDG-FJGPGAONSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione with MolForge

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Related Compounds

(3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 13891293
3-Hydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-butyryloxy)-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-5-oxo-heptanoic acid
CID 44303231
(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 15038536
(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid
CID 15038538
(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 162889919
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
methyl trisporate E
CID 6439886
(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid
CID 57001415
(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 59907698
(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70929938
[(3S,5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 88566412
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 89109855

Frequently Asked Questions

What is the IUPAC name of (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 142099523) is (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is CC1C/C=C/C(CF)=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)C1.
What is the InChIKey of (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is YYPSZSBKRHQRDG-FJGPGAONSA-N. The full InChI is InChI=1S/C20H31FO4/c1-14-7-5-8-16(13-21)9-6-10-25-18(23)12-17(22)20(3,4)19(24)15(2)11-14/h5,8-9,14-15,17,22H,6-7,10-13H2,1-4H3/b8-5+,16-9-.
What are the key properties of (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 354.46 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 142099523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).