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

C22H27F3O2 — CID 143875382

IUPAC(3Z,13E)-15-ethoxy-3,4,13-trifluoro-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)OCC
InChIInChI=1S/C22H27F3O2/c1-8-27-17(5)13-20(23)18(6)15(3)11-9-14(2)10-12-16(4)21(24)22(25)19(7)26/h13-15,26H,4-9,11H2,1-3H3/b20-13+,22-21-
InChIKeyOAFINOXZZCMJCN-JQYOOHNSSA-N
MW380.45 g/mol
LogP6.78
Rot. Bonds10

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

(3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol (PubChem CID 143875382) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol.

Molecular Properties

Compound Name(3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
PubChem CID143875382
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(3Z,13E)-15-ethoxy-3,4,13-trifluoro-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)OCC
InChIInChI=1S/C22H27F3O2/c1-8-27-17(5)13-20(23)18(6)15(3)11-9-14(2)10-12-16(4)21(24)22(25)19(7)26/h13-15,26H,4-9,11H2,1-3H3/b20-13+,22-21-
InChIKeyOAFINOXZZCMJCN-JQYOOHNSSA-N
XLogP6.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.78
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)-3,4,13-trifluoro-15-methoxy-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
CID 143875056
1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene
CID 143875043
(3E,11Z)-4,11,12-trifluoro-13-methoxy-6,9-dimethyl-5,10-dimethylidenetetradeca-1,3,11,13-tetraen-2-ol
CID 143875384
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
(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,13-trimethyl-5,10-dimethylidenetetradeca-1,3,11,13-tetraene
CID 143875087
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
(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
2-ethoxy-4-methylpenta-1,3-diene
CID 90130900
(3Z,7E)-8-fluoro-10,13,14,17-tetramethyl-5,6,9-trimethylidenenonadeca-1,3,7-trien-2-ol
CID 142281394
2,3-difluoro-4-[(7E)-7-fluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]phenol
CID 143875077
(E)-11-fluoro-5,6,9,14,17-pentamethyl-10,13-dimethylidenenonadec-11-en-2-ol
CID 145234988
(7Z,15E)-7,8,16-trifluoro-17-methoxy-5,10,13-trimethyl-6,9,14-trimethylideneoctadeca-7,15,17-trien-2-ol
CID 143909116

Frequently Asked Questions

What is the IUPAC name of (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
The IUPAC name of (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) is (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol.
What is the SMILES notation for (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
The canonical SMILES for (3Z,13E)-15-ethoxy-3,4,13-trifluoro-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)OCC.
What is the InChIKey of (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
The InChIKey is OAFINOXZZCMJCN-JQYOOHNSSA-N. The full InChI is InChI=1S/C22H27F3O2/c1-8-27-17(5)13-20(23)18(6)15(3)11-9-14(2)10-12-16(4)21(24)22(25)19(7)26/h13-15,26H,4-9,11H2,1-3H3/b20-13+,22-21-.
What are the key properties of (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol?
(3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol has a molecular weight of 380.45 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol is sourced from PubChem (CID 143875382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).