(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid

C19H29F3O5 — CID 143101005

IUPAC(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid
SMILESC/C=C(\C/C=C/C(C)C(O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O)C(F)(F)F
InChIInChI=1S/C19H29F3O5/c1-6-13(19(20,21)22)9-7-8-11(2)16(26)12(3)17(27)18(4,5)14(23)10-15(24)25/h6-8,11-12,14,16,23,26H,9-10H2,1-5H3,(H,24,25)/b8-7+,13-6+/t11?,12?,14-,16?/m0/s1
InChIKeyOUNODHGNGCCRTF-MEXIWCEQSA-N
MW394.43 g/mol
LogP3.51
Rot. Bonds10

About (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid

(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid (PubChem CID 143101005) has the molecular formula C19H29F3O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid.

Molecular Properties

Compound Name(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid
PubChem CID143101005
Molecular FormulaC19H29F3O5
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Name(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid
SMILESC/C=C(\C/C=C/C(C)C(O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O)C(F)(F)F
InChIInChI=1S/C19H29F3O5/c1-6-13(19(20,21)22)9-7-8-11(2)16(26)12(3)17(27)18(4,5)14(23)10-15(24)25/h6-8,11-12,14,16,23,26H,9-10H2,1-5H3,(H,24,25)/b8-7+,13-6+/t11?,12?,14-,16?/m0/s1
InChIKeyOUNODHGNGCCRTF-MEXIWCEQSA-N
XLogP3.51
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-7,9-dimethyl-5-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 68033513
(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-(trifluoromethyl)dec-3-enoic acid
CID 70558823
(E,2R)-2-cyclopentyl-3-hydroxy-2-[(Z,1R)-1-hydroxyhex-3-enyl]-6-methyl-6-(trifluoromethyl)dec-3-enoic acid
CID 70560196
(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
(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 71001658
[(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
[2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (6R,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 89756600
tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 71479496
(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 142099518
(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 142099523
Eucalyptacid A
CID 162679351

Frequently Asked Questions

What is the IUPAC name of (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid?
The IUPAC name of (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid (CID 143101005) is (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid.
What is the SMILES notation for (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid?
The canonical SMILES for (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid is C/C=C(\C/C=C/C(C)C(O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O)C(F)(F)F.
What is the InChIKey of (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid?
The InChIKey is OUNODHGNGCCRTF-MEXIWCEQSA-N. The full InChI is InChI=1S/C19H29F3O5/c1-6-13(19(20,21)22)9-7-8-11(2)16(26)12(3)17(27)18(4,5)14(23)10-15(24)25/h6-8,11-12,14,16,23,26H,9-10H2,1-5H3,(H,24,25)/b8-7+,13-6+/t11?,12?,14-,16?/m0/s1.
What are the key properties of (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid?
(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid is sourced from PubChem (CID 143101005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).