methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate

C19H25F3O4 — CID 153176887

IUPACmethyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
SMILESC=C/C=C(O)\C(C)=C/C=C(\C(=C)C(OC(C)(C)C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C19H25F3O4/c1-8-9-15(23)12(2)10-11-14(19(20,21)22)13(3)16(17(24)25-7)26-18(4,5)6/h8-11,16,23H,1,3H2,2,4-7H3/b12-10-,14-11+,15-9+
InChIKeyWFJFLIYZABOQKT-JWMLVBOSSA-N
MW374.40 g/mol
LogP4.96
Rot. Bonds7

About methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate

methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate (PubChem CID 153176887) has the molecular formula C19H25F3O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate.

Molecular Properties

Compound Namemethyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
PubChem CID153176887
Molecular FormulaC19H25F3O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Namemethyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
SMILESC=C/C=C(O)\C(C)=C/C=C(\C(=C)C(OC(C)(C)C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C19H25F3O4/c1-8-9-15(23)12(2)10-11-14(19(20,21)22)13(3)16(17(24)25-7)26-18(4,5)6/h8-11,16,23H,1,3H2,2,4-7H3/b12-10-,14-11+,15-9+
InChIKeyWFJFLIYZABOQKT-JWMLVBOSSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
CID 123293891
8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
3-(1-Fluoroprop-1-en-2-yl)-8-hydroxy-5-methylidene-2-[(2-methylpropan-2-yl)oxy]octa-3,6-dienoic acid
CID 124033289
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
(4E,5Z,7E)-7-ethoxy-4-(fluoromethylidene)-2-(propoxymethoxy)deca-5,7-dienoic acid
CID 144351426
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829
3-But-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
CID 123197829
8-Methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid
CID 123240586
3-But-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
CID 123466077
(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
CID 123645274
2-[(2-Methylpropan-2-yl)oxy]-3-prop-1-en-2-ylnona-3,5,7-trienoic acid
CID 123778647
3-But-2-en-2-yl-8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
CID 123833365

Frequently Asked Questions

What is the IUPAC name of methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate?
The IUPAC name of methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate (CID 153176887) is methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate.
What is the SMILES notation for methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate?
The canonical SMILES for methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate is C=C/C=C(O)\C(C)=C/C=C(\C(=C)C(OC(C)(C)C)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate?
The InChIKey is WFJFLIYZABOQKT-JWMLVBOSSA-N. The full InChI is InChI=1S/C19H25F3O4/c1-8-9-15(23)12(2)10-11-14(19(20,21)22)13(3)16(17(24)25-7)26-18(4,5)6/h8-11,16,23H,1,3H2,2,4-7H3/b12-10-,14-11+,15-9+.
What are the key properties of methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate?
methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate has a molecular weight of 374.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate is sourced from PubChem (CID 153176887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).