(3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol

C21H25F3O2 — CID 143875056

IUPAC(3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
SMILESC=C(/C=C(/F)C(=C)C(C)CCC(C)C#CC(=C)/C(F)=C(/F)C(=C)O)OC
InChIInChI=1S/C21H25F3O2/c1-13(9-11-15(3)20(23)21(24)18(6)25)8-10-14(2)17(5)19(22)12-16(4)26-7/h12-14,25H,3-6,8,10H2,1-2,7H3/b19-12+,21-20-
InChIKeyLAXJEEJMYDFDMD-NCGAEVDHSA-N
MW366.42 g/mol
LogP6.39
Rot. Bonds9

About (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol

(3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol (PubChem CID 143875056) has the molecular formula C21H25F3O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol.

Molecular Properties

Compound Name(3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
PubChem CID143875056
Molecular FormulaC21H25F3O2
Molecular Weight366.42 g/mol
Exact Mass366.18
IUPAC Name(3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
SMILESC=C(/C=C(/F)C(=C)C(C)CCC(C)C#CC(=C)/C(F)=C(/F)C(=C)O)OC
InChIInChI=1S/C21H25F3O2/c1-13(9-11-15(3)20(23)21(24)18(6)25)8-10-14(2)17(5)19(22)12-16(4)26-7/h12-14,25H,3-6,8,10H2,1-2,7H3/b19-12+,21-20-
InChIKeyLAXJEEJMYDFDMD-NCGAEVDHSA-N
XLogP6.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
CID 143875382
(3E,11Z)-4,11,12-trifluoro-13-methoxy-6,9-dimethyl-5,10-dimethylidenetetradeca-1,3,11,13-tetraen-2-ol
CID 143875384
prop-1-ene;(3E,11Z)-4,11,12-trifluoro-13-methoxy-6,9-dimethyl-5,10-dimethylidenetetradeca-1,3,11,13-tetraen-2-ol
CID 143875383
but-1-ene;(3Z,11Z)-3,4,11,12-tetrafluoro-13-methoxy-6,9-dimethyl-5,10-dimethylidenetetradeca-1,3,11,13-tetraen-2-ol
CID 143875080
2,3-difluoro-4-[(7E)-7-fluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]phenol
CID 143875077
(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
(7Z,15E)-7,8,16-trifluoro-17-methoxy-5,10,13-trimethyl-6,9,14-trimethylideneoctadeca-7,15,17-trien-2-ol
CID 143909116
(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
CID 143773158
1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene
CID 143875043
(3Z,7E)-8-fluoro-10,13,14,17-tetramethyl-5,6,9-trimethylidenenonadeca-1,3,7-trien-2-ol
CID 142281394
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
(E)-11-fluoro-5,6,9,14,17-pentamethyl-10,13-dimethylidenenonadec-11-en-2-ol
CID 145234988

Frequently Asked Questions

What is the IUPAC name of (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
The IUPAC name of (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol (CID 143875056) is (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol.
What is the SMILES notation for (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
The canonical SMILES for (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol is C=C(/C=C(/F)C(=C)C(C)CCC(C)C#CC(=C)/C(F)=C(/F)C(=C)O)OC.
What is the InChIKey of (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
The InChIKey is LAXJEEJMYDFDMD-NCGAEVDHSA-N. The full InChI is InChI=1S/C21H25F3O2/c1-13(9-11-15(3)20(23)21(24)18(6)25)8-10-14(2)17(5)19(22)12-16(4)26-7/h12-14,25H,3-6,8,10H2,1-2,7H3/b19-12+,21-20-.
What are the key properties of (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
(3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol has a molecular weight of 366.42 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,13E)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol is sourced from PubChem (CID 143875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).