(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol

C20H26F2O3 — CID 137487712

IUPAC(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol
SMILESC/C=C(OCC1=CCC=C(OC)C=C1)\C(F)=C(F)/C=C/CCCCO
InChIInChI=1S/C20H26F2O3/c1-3-19(20(22)18(21)11-6-4-5-7-14-23)25-15-16-9-8-10-17(24-2)13-12-16/h3,6,9-13,23H,4-5,7-8,14-15H2,1-2H3/b11-6+,19-3+,20-18-
InChIKeyXNRWAKBZCOKFSJ-FHXCLFLFSA-N
MW352.42 g/mol
LogP5.19
Rot. Bonds10

About (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol

(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol (PubChem CID 137487712) has the molecular formula C20H26F2O3 and a molecular weight of 352.42 g/mol. Its IUPAC name is (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol.

Molecular Properties

Compound Name(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol
PubChem CID137487712
Molecular FormulaC20H26F2O3
Molecular Weight352.42 g/mol
Exact Mass352.19
IUPAC Name(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol
SMILESC/C=C(OCC1=CCC=C(OC)C=C1)\C(F)=C(F)/C=C/CCCCO
InChIInChI=1S/C20H26F2O3/c1-3-19(20(22)18(21)11-6-4-5-7-14-23)25-15-16-9-8-10-17(24-2)13-12-16/h3,6,9-13,23H,4-5,7-8,14-15H2,1-2H3/b11-6+,19-3+,20-18-
InChIKeyXNRWAKBZCOKFSJ-FHXCLFLFSA-N
XLogP5.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol?
The IUPAC name of (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol (CID 137487712) is (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol.
What is the SMILES notation for (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol?
The canonical SMILES for (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol is C/C=C(OCC1=CCC=C(OC)C=C1)\C(F)=C(F)/C=C/CCCCO.
What is the InChIKey of (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol?
The InChIKey is XNRWAKBZCOKFSJ-FHXCLFLFSA-N. The full InChI is InChI=1S/C20H26F2O3/c1-3-19(20(22)18(21)11-6-4-5-7-14-23)25-15-16-9-8-10-17(24-2)13-12-16/h3,6,9-13,23H,4-5,7-8,14-15H2,1-2H3/b11-6+,19-3+,20-18-.
What are the key properties of (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol?
(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol has a molecular weight of 352.42 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol is sourced from PubChem (CID 137487712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).